#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/19/7201931.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201931
loop_
_publ_author_name
'Cozzi, Franco'
'Annunziata, Rita'
'Benaglia, Maurizio'
'Baldridge, Kim K.'
'Aguirre, Gerardo'
'Estrada, Jesús'
'Sritana-Anant, Yongsak'
'Siegel, Jay S.'
_publ_section_title
;
 Through-space interactions between parallel-offset arenes at the van
 der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM
 computations
;
_journal_issue                   19
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              2686
_journal_page_last               2694
_journal_paper_doi               10.1039/b800031j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C29 H23 N'
_chemical_formula_weight         385.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.092(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3064(13)
_cell_length_b                   32.077(4)
_cell_length_c                   8.3998(16)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      11.56
_cell_measurement_theta_min      5.10
_cell_volume                     2127.4(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5367
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.3990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                2082
_reflns_number_total             3736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800031j.txt
_cod_data_source_block           gahj3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7266(3) 0.10241(7) 0.5350(3) 0.0486(6) Uani 1 1 d . . .
C2 C 0.7969(3) 0.16445(7) 0.1678(3) 0.0505(7) Uani 1 1 d . . .
C3 C 0.9159(3) 0.06727(7) 0.3944(3) 0.0472(6) Uani 1 1 d . . .
C4 C 0.7035(3) 0.14903(7) 0.5090(3) 0.0499(6) Uani 1 1 d . . .
C5 C 0.8500(3) 0.18460(7) 0.3229(3) 0.0523(7) Uani 1 1 d . . .
C6 C 0.5986(3) 0.14972(7) 0.6131(3) 0.0517(7) Uani 1 1 d . . .
C7 C 0.8987(3) 0.16684(7) 0.0665(3) 0.0555(7) Uani 1 1 d . . .
H7A H 0.8643 0.1537 -0.0374 0.067 Uiso 1 1 calc R . .
C8 C 0.6210(3) 0.10294(7) 0.6377(3) 0.0513(6) Uani 1 1 d . . .
C9 C 0.8037(3) 0.06729(7) 0.5018(3) 0.0505(6) Uani 1 1 d . . .
C10 C 0.7437(3) 0.18405(7) 0.4363(3) 0.0524(7) Uani 1 1 d . . .
C11 C 0.7655(3) 0.03084(7) 0.5787(3) 0.0595(7) Uani 1 1 d . . .
H11A H 0.8138 0.0057 0.5624 0.071 Uiso 1 1 calc R . .
C12 C 1.1692(4) 0.09062(8) 0.3404(4) 0.0591(7) Uani 1 1 d . . .
H12A H 1.2721 0.1047 0.3752 0.071 Uiso 1 1 calc R . .
C13 C 0.9696(4) 0.05015(8) 0.1390(3) 0.0611(7) Uani 1 1 d . . .
H13A H 0.9360 0.0371 0.0350 0.073 Uiso 1 1 calc R . .
C14 C 1.0017(4) 0.20607(8) 0.3693(4) 0.0703(8) Uani 1 1 d . . .
H14A H 1.0367 0.2195 0.4726 0.084 Uiso 1 1 calc R . .
C15 C 1.1194(4) 0.07187(8) 0.1861(4) 0.0592(7) Uani 1 1 d . . .
C16 C 0.6750(4) 0.22136(8) 0.4782(3) 0.0622(8) Uani 1 1 d . . .
H16A H 0.7005 0.2465 0.4361 0.075 Uiso 1 1 calc R . .
C17 C 1.0700(3) 0.08907(7) 0.4459(3) 0.0526(7) Uani 1 1 d . . .
C18 C 0.8669(3) 0.04694(7) 0.2399(3) 0.0533(7) Uani 1 1 d . . .
C19 C 0.5301(4) 0.18560(8) 0.6497(3) 0.0621(8) Uani 1 1 d . . .
H19A H 0.4601 0.1860 0.7171 0.074 Uiso 1 1 calc R . .
C20 C 1.0505(4) 0.18822(8) 0.1147(4) 0.0604(7) Uani 1 1 d . . .
C21 C 0.5725(4) 0.22196(8) 0.5786(4) 0.0672(8) Uani 1 1 d . . .
H21A H 0.5294 0.2474 0.6002 0.081 Uiso 1 1 calc R . .
C22 C 0.6608(4) 0.03120(8) 0.6754(4) 0.0654(8) Uani 1 1 d . . .
H22A H 0.6385 0.0062 0.7205 0.078 Uiso 1 1 calc R . .
C23 C 1.1025(4) 0.20820(9) 0.2670(4) 0.0725(8) Uani 1 1 d . . .
H23A H 1.2040 0.2229 0.3002 0.087 Uiso 1 1 calc R . .
C24 C 0.5854(3) 0.06773(8) 0.7098(3) 0.0610(7) Uani 1 1 d . . .
H24A H 0.5155 0.0678 0.7775 0.073 Uiso 1 1 calc R . .
C25 C 0.6307(3) 0.14177(9) 0.1079(3) 0.0667(8) Uani 1 1 d . . .
H25A H 0.5404 0.1605 0.1070 0.100 Uiso 1 1 calc R . .
H25B H 0.6314 0.1189 0.1818 0.100 Uiso 1 1 calc R . .
H25C H 0.6141 0.1314 -0.0032 0.100 Uiso 1 1 calc R . .
C26 C 1.1532(4) 0.19058(9) 0.0054(4) 0.0709(8) Uani 1 1 d . . .
C27 C 1.1309(4) 0.11046(10) 0.6139(3) 0.0760(9) Uani 1 1 d . . .
H27A H 1.1331 0.0908 0.7007 0.114 Uiso 1 1 calc R . .
H27B H 1.0554 0.1329 0.6167 0.114 Uiso 1 1 calc R . .
H27C H 1.2428 0.1213 0.6311 0.114 Uiso 1 1 calc R . .
C28 C 0.7032(4) 0.02287(9) 0.1803(4) 0.0771(9) Uani 1 1 d . . .
H28A H 0.6143 0.0387 0.2021 0.116 Uiso 1 1 calc R . .
H28B H 0.7159 -0.0033 0.2386 0.116 Uiso 1 1 calc R . .
H28C H 0.6753 0.0178 0.0621 0.116 Uiso 1 1 calc R . .
N29 N 1.2354(4) 0.19276(9) -0.0804(4) 0.0960(9) Uani 1 1 d . . .
C30 C 1.2273(4) 0.07584(10) 0.0702(4) 0.0843(10) Uani 1 1 d . . .
H30A H 1.3449 0.0753 0.1352 0.126 Uiso 1 1 calc R . .
H30B H 1.2018 0.1017 0.0099 0.126 Uiso 1 1 calc R . .
H30C H 1.2032 0.0530 -0.0076 0.126 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 C1 C8 123.7(2) . . ?
C9 C1 C4 146.2(2) . . ?
C8 C1 C4 90.06(19) . . ?
C7 C2 C5 118.3(2) . . ?
C7 C2 C25 119.8(2) . . ?
C5 C2 C25 121.8(2) . . ?
C18 C3 C17 119.6(2) . . ?
C18 C3 C9 120.5(2) . . ?
C17 C3 C9 119.8(2) . . ?
C10 C4 C6 123.1(2) . . ?
C10 C4 C1 146.8(2) . . ?
C6 C4 C1 90.08(19) . . ?
C14 C5 C2 119.3(3) . . ?
C14 C5 C10 119.8(2) . . ?
C2 C5 C10 120.9(2) . . ?
C19 C6 C4 122.3(2) . . ?
C19 C6 C8 147.9(3) . . ?
C4 C6 C8 89.76(19) . . ?
C2 C7 C20 121.8(3) . . ?
C2 C7 H7A 119.1 . . ?
C20 C7 H7A 119.1 . . ?
C24 C8 C1 121.8(2) . . ?
C24 C8 C6 148.1(3) . . ?
C1 C8 C6 90.09(19) . . ?
C1 C9 C11 113.6(2) . . ?
C1 C9 C3 123.1(2) . . ?
C11 C9 C3 123.2(2) . . ?
C4 C10 C16 114.2(2) . . ?
C4 C10 C5 124.9(2) . . ?
C16 C10 C5 121.0(2) . . ?
C22 C11 C9 122.6(2) . . ?
C22 C11 H11A 118.7 . . ?
C9 C11 H11A 118.7 . . ?
C15 C12 C17 121.6(3) . . ?
C15 C12 H12A 119.2 . . ?
C17 C12 H12A 119.2 . . ?
C15 C13 C18 122.6(3) . . ?
C15 C13 H13A 118.7 . . ?
C18 C13 H13A 118.7 . . ?
C23 C14 C5 121.8(3) . . ?
C23 C14 H14A 119.1 . . ?
C5 C14 H14A 119.1 . . ?
C12 C15 C13 118.4(3) . . ?
C12 C15 C30 120.3(3) . . ?
C13 C15 C30 121.3(3) . . ?
C21 C16 C10 122.6(2) . . ?
C21 C16 H16A 118.7 . . ?
C10 C16 H16A 118.7 . . ?
C12 C17 C3 119.2(2) . . ?
C12 C17 C27 119.3(3) . . ?
C3 C17 C27 121.6(2) . . ?
C13 C18 C3 118.6(2) . . ?
C13 C18 C28 120.0(3) . . ?
C3 C18 C28 121.4(3) . . ?
C6 C19 C21 115.4(3) . . ?
C6 C19 H19A 122.3 . . ?
C21 C19 H19A 122.3 . . ?
C23 C20 C7 119.9(3) . . ?
C23 C20 C26 119.6(3) . . ?
C7 C20 C26 120.5(3) . . ?
C16 C21 C19 122.3(2) . . ?
C16 C21 H21A 118.8 . . ?
C19 C21 H21A 118.8 . . ?
C11 C22 C24 122.7(2) . . ?
C11 C22 H22A 118.7 . . ?
C24 C22 H22A 118.7 . . ?
C14 C23 C20 118.9(3) . . ?
C14 C23 H23A 120.6 . . ?
C20 C23 H23A 120.6 . . ?
C8 C24 C22 115.5(2) . . ?
C8 C24 H24A 122.2 . . ?
C22 C24 H24A 122.2 . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N29 C26 C20 179.3(4) . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C30 H30A 109.5 . . ?
C15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.367(3) . ?
C1 C8 1.409(3) . ?
C1 C4 1.515(3) . ?
C2 C7 1.375(3) . ?
C2 C5 1.398(3) . ?
C2 C25 1.502(4) . ?
C3 C18 1.395(3) . ?
C3 C17 1.404(3) . ?
C3 C9 1.484(3) . ?
C4 C10 1.369(3) . ?
C4 C6 1.413(3) . ?
C5 C14 1.382(4) . ?
C5 C10 1.486(4) . ?
C6 C19 1.360(3) . ?
C6 C8 1.518(3) . ?
C7 C20 1.381(4) . ?
C7 H7A 0.9300 . ?
C8 C24 1.357(3) . ?
C9 C11 1.419(3) . ?
C10 C16 1.417(3) . ?
C11 C22 1.362(4) . ?
C11 H11A 0.9300 . ?
C12 C15 1.371(4) . ?
C12 C17 1.385(3) . ?
C12 H12A 0.9300 . ?
C13 C15 1.373(4) . ?
C13 C18 1.381(4) . ?
C13 H13A 0.9300 . ?
C14 C23 1.375(4) . ?
C14 H14A 0.9300 . ?
C15 C30 1.519(4) . ?
C16 C21 1.372(4) . ?
C16 H16A 0.9300 . ?
C17 C27 1.508(4) . ?
C18 C28 1.507(4) . ?
C19 C21 1.404(4) . ?
C19 H19A 0.9300 . ?
C20 C23 1.375(4) . ?
C20 C26 1.436(4) . ?
C21 H21A 0.9300 . ?
C22 C24 1.400(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 N29 1.138(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C4 C10 1.0(7) . . . . ?
C8 C1 C4 C10 178.9(4) . . . . ?
C9 C1 C4 C6 -177.5(4) . . . . ?
C8 C1 C4 C6 0.4(2) . . . . ?
C7 C2 C5 C14 -0.1(4) . . . . ?
C25 C2 C5 C14 -178.0(2) . . . . ?
C7 C2 C5 C10 178.5(2) . . . . ?
C25 C2 C5 C10 0.5(4) . . . . ?
C10 C4 C6 C19 -0.4(4) . . . . ?
C1 C4 C6 C19 178.6(2) . . . . ?
C10 C4 C6 C8 -179.4(2) . . . . ?
C1 C4 C6 C8 -0.38(19) . . . . ?
C5 C2 C7 C20 0.4(4) . . . . ?
C25 C2 C7 C20 178.4(2) . . . . ?
C9 C1 C8 C24 -1.3(4) . . . . ?
C4 C1 C8 C24 -179.9(2) . . . . ?
C9 C1 C8 C6 178.2(2) . . . . ?
C4 C1 C8 C6 -0.38(19) . . . . ?
C19 C6 C8 C24 1.2(8) . . . . ?
C4 C6 C8 C24 179.6(4) . . . . ?
C19 C6 C8 C1 -177.9(4) . . . . ?
C4 C6 C8 C1 0.4(2) . . . . ?
C8 C1 C9 C11 1.0(4) . . . . ?
C4 C1 C9 C11 178.4(3) . . . . ?
C8 C1 C9 C3 -179.4(2) . . . . ?
C4 C1 C9 C3 -2.0(5) . . . . ?
C18 C3 C9 C1 -112.6(3) . . . . ?
C17 C3 C9 C1 65.2(3) . . . . ?
C18 C3 C9 C11 67.0(3) . . . . ?
C17 C3 C9 C11 -115.3(3) . . . . ?
C6 C4 C10 C16 1.8(4) . . . . ?
C1 C4 C10 C16 -176.4(4) . . . . ?
C6 C4 C10 C5 -178.4(2) . . . . ?
C1 C4 C10 C5 3.4(6) . . . . ?
C14 C5 C10 C4 -117.3(3) . . . . ?
C2 C5 C10 C4 64.1(4) . . . . ?
C14 C5 C10 C16 62.4(3) . . . . ?
C2 C5 C10 C16 -116.1(3) . . . . ?
C1 C9 C11 C22 0.3(4) . . . . ?
C3 C9 C11 C22 -179.2(2) . . . . ?
C2 C5 C14 C23 0.0(4) . . . . ?
C10 C5 C14 C23 -178.6(3) . . . . ?
C17 C12 C15 C13 -1.9(4) . . . . ?
C17 C12 C15 C30 177.2(2) . . . . ?
C18 C13 C15 C12 0.8(4) . . . . ?
C18 C13 C15 C30 -178.3(2) . . . . ?
C4 C10 C16 C21 -2.1(4) . . . . ?
C5 C10 C16 C21 178.1(3) . . . . ?
C15 C12 C17 C3 0.9(4) . . . . ?
C15 C12 C17 C27 -179.7(2) . . . . ?
C18 C3 C17 C12 1.2(3) . . . . ?
C9 C3 C17 C12 -176.6(2) . . . . ?
C18 C3 C17 C27 -178.2(2) . . . . ?
C9 C3 C17 C27 4.0(4) . . . . ?
C15 C13 C18 C3 1.3(4) . . . . ?
C15 C13 C18 C28 179.6(2) . . . . ?
C17 C3 C18 C13 -2.2(3) . . . . ?
C9 C3 C18 C13 175.6(2) . . . . ?
C17 C3 C18 C28 179.5(2) . . . . ?
C9 C3 C18 C28 -2.7(4) . . . . ?
C4 C6 C19 C21 -0.7(4) . . . . ?
C8 C6 C19 C21 177.3(4) . . . . ?
C2 C7 C20 C23 -0.7(4) . . . . ?
C2 C7 C20 C26 -179.3(2) . . . . ?
C10 C16 C21 C19 1.1(4) . . . . ?
C6 C19 C21 C16 0.4(4) . . . . ?
C9 C11 C22 C24 -1.4(4) . . . . ?
C5 C14 C23 C20 -0.2(4) . . . . ?
C7 C20 C23 C14 0.6(4) . . . . ?
C26 C20 C23 C14 179.2(3) . . . . ?
C1 C8 C24 C22 0.2(4) . . . . ?
C6 C8 C24 C22 -178.8(4) . . . . ?
C11 C22 C24 C8 1.1(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21117849
