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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500038.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_4500038
loop_
_publ_author_name
'Gagnon, Eric'
'Maris, Thierry'
'Arseneault, Pierre-Marc'
'Maly, Kenneth E.'
'Wuest,James D'
_publ_section_title
;
 Structural Features in Crystals of Derivatives of Benzene with Multiple
 Contiguous Phenyl Substituents
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              648
_journal_page_last               657
_journal_paper_doi               10.1021/cg9010746
_journal_volume                  10
_journal_year                    2010
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C30 H22'
_chemical_formula_sum            'C30 H22'
_chemical_formula_weight         382.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.517(1)
_cell_angle_beta                 91.259(1)
_cell_angle_gamma                92.359(1)
_cell_formula_units_Z            1
_cell_length_a                   6.0881(1)
_cell_length_b                   8.4119(2)
_cell_length_c                   10.6561(2)
_cell_measurement_reflns_used    5754
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.75
_cell_measurement_theta_min      4.29
_cell_volume                     527.560(18)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006b)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8354
_diffrn_reflns_theta_full        67.81
_diffrn_reflns_theta_max         67.81
_diffrn_reflns_theta_min         4.29
_diffrn_standards_interval_time  900
_diffrn_standards_number         54
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+0.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                1565
_reflns_number_total             1659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           TPB2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.1512(2) -0.03891(15) -0.10076(13) 0.0303(3) Uani 1 1 d .
C2 C 0.0439(2) 0.11065(15) -0.07736(13) 0.0304(3) Uani 1 1 d .
C3 C -0.1046(2) 0.14506(15) 0.02257(13) 0.0309(4) Uani 1 1 d .
H3 H -0.1772 0.2456 0.0380 0.037 Uiso 1 1 calc R
C10 C 0.3056(2) -0.08961(15) -0.20872(13) 0.0312(4) Uani 1 1 d .
C11 C 0.2473(2) -0.08916(16) -0.33565(14) 0.0356(4) Uani 1 1 d .
H11 H 0.1097 -0.0491 -0.3539 0.043 Uiso 1 1 calc R
C12 C 0.3879(3) -0.14651(18) -0.43551(15) 0.0428(4) Uani 1 1 d .
H12 H 0.3459 -0.1465 -0.5219 0.051 Uiso 1 1 calc R
C13 C 0.5907(3) -0.20413(18) -0.40975(16) 0.0465(4) Uani 1 1 d .
H13 H 0.6874 -0.2436 -0.4782 0.056 Uiso 1 1 calc R
C14 C 0.6502(2) -0.20349(17) -0.28400(16) 0.0411(4) Uani 1 1 d .
H14 H 0.7890 -0.2416 -0.2656 0.049 Uiso 1 1 calc R
C15 C 0.5089(2) -0.14774(16) -0.18508(14) 0.0346(4) Uani 1 1 d .
H15 H 0.5512 -0.1490 -0.0990 0.041 Uiso 1 1 calc R
C20 C 0.0903(2) 0.23605(15) -0.15117(13) 0.0315(4) Uani 1 1 d .
C21 C 0.3000(2) 0.31045(17) -0.14802(16) 0.0400(4) Uani 1 1 d .
H21 H 0.4157 0.2791 -0.0994 0.048 Uiso 1 1 calc R
C22 C 0.3414(2) 0.42861(17) -0.21442(17) 0.0438(4) Uani 1 1 d .
H22 H 0.4846 0.4794 -0.2098 0.053 Uiso 1 1 calc R
C23 C 0.1784(3) 0.47385(17) -0.28701(15) 0.0410(4) Uani 1 1 d .
H23 H 0.2086 0.5541 -0.3339 0.049 Uiso 1 1 calc R
C24 C -0.0300(3) 0.40174(18) -0.29144(15) 0.0428(4) Uani 1 1 d .
H24 H -0.1438 0.4326 -0.3417 0.051 Uiso 1 1 calc R
C25 C -0.0750(2) 0.28486(17) -0.22337(15) 0.0375(4) Uani 1 1 d .
H25 H -0.2200 0.2376 -0.2260 0.045 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 0.0181 0.0091 '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'
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_publ_flag
C3 C1 C2 118.40(12) 2 y
C3 C1 C10 119.07(11) 2 y
C2 C1 C10 122.48(13) . y
C3 C2 C1 118.59(13) . y
C3 C2 C20 118.78(11) . y
C1 C2 C20 122.57(12) . y
C1 C3 C2 123.00(12) 2 y
C1 C3 H3 118.5 2 y
C2 C3 H3 118.5 . y
C15 C10 C11 118.28(12) . y
C15 C10 C1 119.95(13) . y
C11 C10 C1 121.67(12) . y
C12 C11 C10 120.62(13) . y
C12 C11 H11 119.7 . y
C10 C11 H11 119.7 . y
C11 C12 C13 120.18(14) . y
C11 C12 H12 119.9 . y
C13 C12 H12 119.9 . y
C14 C13 C12 119.45(13) . y
C14 C13 H13 120.3 . y
C12 C13 H13 120.3 . y
C15 C14 C13 120.19(13) . y
C15 C14 H14 119.9 . y
C13 C14 H14 119.9 . y
C14 C15 C10 121.28(14) . y
C14 C15 H15 119.4 . y
C10 C15 H15 119.4 . y
C25 C20 C21 118.00(14) . y
C25 C20 C2 120.97(12) . y
C21 C20 C2 121.01(12) . y
C22 C21 C20 120.85(14) . y
C22 C21 H21 119.6 . y
C20 C21 H21 119.6 . y
C23 C22 C21 120.73(14) . y
C23 C22 H22 119.6 . y
C21 C22 H22 119.6 . y
C22 C23 C24 119.32(15) . y
C22 C23 H23 120.3 . y
C24 C23 H23 120.3 . y
C23 C24 C25 120.59(14) . y
C23 C24 H24 119.7 . y
C25 C24 H24 119.7 . y
C24 C25 C20 120.49(13) . y
C24 C25 H25 119.8 . y
C20 C25 H25 119.8 . y
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 C3 1.391(2) 2 y
C1 C2 1.4105(18) . y
C1 C10 1.4912(18) . y
C2 C3 1.3945(19) . y
C2 C20 1.487(2) . y
C3 C1 1.391(2) 2 y
C3 H3 0.9500 . y
C10 C15 1.3903(18) . y
C10 C11 1.392(2) . y
C11 C12 1.384(2) . y
C11 H11 0.9500 . y
C12 C13 1.391(2) . y
C12 H12 0.9500 . y
C13 C14 1.379(2) . y
C13 H13 0.9500 . y
C14 C15 1.377(2) . y
C14 H14 0.9500 . y
C15 H15 0.9500 . y
C20 C25 1.3904(19) . y
C20 C21 1.3941(19) . y
C21 C22 1.375(2) . y
C21 H21 0.9500 . y
C22 C23 1.369(2) . y
C22 H22 0.9500 . y
C23 C24 1.379(2) . y
C23 H23 0.9500 . y
C24 C25 1.383(2) . y
C24 H24 0.9500 . y
C25 H25 0.9500 . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 273589
