#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/29/2222951.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222951
loop_
_publ_author_name
'Sykora, Richard E.'
'McDonald, Lane'
'Spyridis, Greg T.'
_publ_section_title
;
 Triphenylmethyl benzoate
;
_journal_coeditor_code           ZS2001
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2026
_journal_paper_doi               10.1107/S160053680902889X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H20 O2'
_chemical_formula_moiety         'C26 H20 O2'
_chemical_formula_sum            'C26 H20 O2'
_chemical_formula_weight         364.42
_chemical_melting_point_gt       440.5
_chemical_melting_point_lt       444.5
_chemical_name_common            'triphenylmethyl benzoate'
_chemical_name_systematic
;
Triphenylmethyl benzoate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9512(4)
_cell_length_b                   14.9545(5)
_cell_length_c                   14.4038(6)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      30.3785
_cell_measurement_theta_min      3.0602
_cell_volume                     1928.10(13)
_computing_cell_refinement
'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection
'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction
'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with an Eos CCD detector'
_diffrn_measurement_method       ω
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6656
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.121
_refine_ls_extinction_coef       0.0067(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0363
_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)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                1879
_reflns_number_total             2664
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2001.cif
_cod_data_source_block           I
_cod_database_code               2222951
_cod_database_fobs_code          2222951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.09567(13) 0.02387(8) 0.19684(8) 0.0377(3) Uani d . 1 . .
O O2 0.27149(15) -0.04826(9) 0.28069(10) 0.0513(3) Uani d . 1 . .
C C1 0.23123(18) -0.01384(11) 0.20970(13) 0.0364(4) Uani d . 1 . .
C C2 0.3253(2) -0.00547(11) 0.12520(13) 0.0389(4) Uani d . 1 . .
C C3 0.2950(2) 0.05570(13) 0.05580(13) 0.0470(5) Uani d . 1 . .
H H3 0.2109 0.0920 0.0602 0.056 Uiso calc R 1 . .
C C4 0.3891(3) 0.06332(16) -0.02053(15) 0.0611(6) Uani d . 1 . .
H H4 0.3684 0.1045 -0.0671 0.073 Uiso calc R 1 . .
C C5 0.5127(3) 0.0096(2) -0.02643(17) 0.0715(7) Uani d . 1 . .
H H5 0.5764 0.0146 -0.0772 0.086 Uiso calc R 1 . .
C C6 0.5431(3) -0.05147(18) 0.0419(2) 0.0729(7) Uani d . 1 . .
H H6 0.6267 -0.0881 0.0367 0.087 Uiso calc R 1 . .
C C7 0.4512(2) -0.05927(14) 0.11823(16) 0.0564(5) Uani d . 1 . .
H H7 0.4734 -0.1003 0.1648 0.068 Uiso calc R 1 . .
C C8 -0.01225(19) 0.02868(11) 0.27363(12) 0.0340(4) Uani d . 1 . .
C C9 -0.05440(19) -0.06734(11) 0.30194(12) 0.0352(4) Uani d . 1 . .
C C10 -0.1514(2) -0.11564(12) 0.24597(14) 0.0486(5) Uani d . 1 . .
H H10 -0.1927 -0.0888 0.1937 0.058 Uiso calc R 1 . .
C C11 -0.1874(3) -0.20348(13) 0.26723(17) 0.0612(6) Uani d . 1 . .
H H11 -0.2518 -0.2353 0.2288 0.073 Uiso calc R 1 . .
C C12 -0.1287(3) -0.24365(13) 0.34465(17) 0.0589(6) Uani d . 1 . .
H H12 -0.1538 -0.3024 0.3591 0.071 Uiso calc R 1 . .
C C13 -0.0327(2) -0.19667(12) 0.40057(16) 0.0517(5) Uani d . 1 . .
H H13 0.0073 -0.2239 0.4530 0.062 Uiso calc R 1 . .
C C14 0.0052(2) -0.10936(12) 0.37983(14) 0.0424(4) Uani d . 1 . .
H H14 0.0709 -0.0784 0.4182 0.051 Uiso calc R 1 . .
C C15 0.0481(2) 0.08856(11) 0.35106(13) 0.0361(4) Uani d . 1 . .
C C16 0.1604(2) 0.15027(12) 0.33333(15) 0.0480(5) Uani d . 1 . .
H H16 0.2058 0.1517 0.2753 0.058 Uiso calc R 1 . .
C C17 0.2052(3) 0.20958(14) 0.40161(19) 0.0649(7) Uani d . 1 . .
H H17 0.2819 0.2499 0.3894 0.078 Uiso calc R 1 . .
C C18 0.1379(3) 0.20969(14) 0.48721(18) 0.0672(7) Uani d . 1 . .
H H18 0.1681 0.2501 0.5326 0.081 Uiso calc R 1 . .
C C19 0.0260(3) 0.14994(15) 0.50529(16) 0.0622(6) Uani d . 1 . .
H H19 -0.0203 0.1500 0.5631 0.075 Uiso calc R 1 . .
C C20 -0.0189(2) 0.08948(13) 0.43834(13) 0.0481(5) Uani d . 1 . .
H H20 -0.0947 0.0489 0.4517 0.058 Uiso calc R 1 . .
C C21 -0.14691(19) 0.07741(10) 0.23019(12) 0.0364(4) Uani d . 1 . .
C C22 -0.1388(2) 0.12181(13) 0.14637(15) 0.0545(5) Uani d . 1 . .
H H22 -0.0505 0.1205 0.1124 0.065 Uiso calc R 1 . .
C C23 -0.2611(3) 0.16830(15) 0.11242(19) 0.0677(7) Uani d . 1 . .
H H23 -0.2539 0.1981 0.0559 0.081 Uiso calc R 1 . .
C C24 -0.3917(2) 0.17089(13) 0.1609(2) 0.0619(6) Uani d . 1 . .
H H24 -0.4733 0.2022 0.1377 0.074 Uiso calc R 1 . .
C C25 -0.4017(2) 0.12700(15) 0.24394(18) 0.0601(6) Uani d . 1 . .
H H25 -0.4905 0.1284 0.2774 0.072 Uiso calc R 1 . .
C C26 -0.2805(2) 0.08062(13) 0.27826(16) 0.0512(5) Uani d . 1 . .
H H26 -0.2889 0.0510 0.3348 0.061 Uiso calc R 1 . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C8 . . 120.50(13) ?
O2 C1 O1 . . 124.44(16) ?
O2 C1 C2 . . 124.32(15) ?
O1 C1 C2 . . 111.22(15) ?
C3 C2 C7 . . 119.40(19) ?
C3 C2 C1 . . 122.47(17) ?
C7 C2 C1 . . 118.09(18) ?
C2 C3 C4 . . 120.5(2) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C5 C4 C3 . . 119.4(2) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C6 C5 C4 . . 120.4(2) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 120.8(2) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C6 C7 C2 . . 119.5(2) ?
C6 C7 H7 . . 120.2 ?
C2 C7 H7 . . 120.2 ?
O1 C8 C15 . . 110.20(13) ?
O1 C8 C9 . . 108.33(13) ?
C15 C8 C9 . . 116.08(14) ?
O1 C8 C21 . . 103.39(13) ?
C15 C8 C21 . . 107.19(12) ?
C9 C8 C21 . . 110.90(13) ?
C10 C9 C14 . . 118.24(16) ?
C10 C9 C8 . . 119.00(15) ?
C14 C9 C8 . . 122.71(16) ?
C11 C10 C9 . . 120.7(2) ?
C11 C10 H10 . . 119.7 ?
C9 C10 H10 . . 119.7 ?
C12 C11 C10 . . 120.3(2) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C13 C12 C11 . . 119.56(18) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C12 C13 C14 . . 120.7(2) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C13 C14 C9 . . 120.44(19) ?
C13 C14 H14 . . 119.8 ?
C9 C14 H14 . . 119.8 ?
C16 C15 C20 . . 118.12(17) ?
C16 C15 C8 . . 120.72(17) ?
C20 C15 C8 . . 120.79(16) ?
C17 C16 C15 . . 120.3(2) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C18 C17 C16 . . 120.8(2) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C19 C18 C17 . . 119.5(2) ?
C19 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
C18 C19 C20 . . 120.5(2) ?
C18 C19 H19 . . 119.7 ?
C20 C19 H19 . . 119.7 ?
C19 C20 C15 . . 120.7(2) ?
C19 C20 H20 . . 119.6 ?
C15 C20 H20 . . 119.6 ?
C22 C21 C26 . . 117.85(18) ?
C22 C21 C8 . . 122.77(16) ?
C26 C21 C8 . . 119.32(16) ?
C21 C22 C23 . . 120.5(2) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C24 C23 C22 . . 120.8(2) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C23 C24 C25 . . 119.4(2) ?
C23 C24 H24 . . 120.3 ?
C25 C24 H24 . . 120.3 ?
C24 C25 C26 . . 120.2(2) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 121.2(2) ?
C25 C26 H26 . . 119.4 ?
C21 C26 H26 . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.351(2) ?
O1 C8 . 1.470(2) ?
O2 C1 . 1.200(2) ?
C1 C2 . 1.486(2) ?
C2 C3 . 1.382(3) ?
C2 C7 . 1.388(3) ?
C3 C4 . 1.390(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.370(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.369(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.378(3) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C15 . 1.529(2) ?
C8 C9 . 1.540(2) ?
C8 C21 . 1.541(2) ?
C9 C10 . 1.388(3) ?
C9 C14 . 1.392(3) ?
C10 C11 . 1.387(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.372(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.371(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.382(3) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.389(3) ?
C15 C20 . 1.393(3) ?
C16 C17 . 1.384(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.373(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.367(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.382(3) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.380(3) ?
C21 C26 . 1.383(3) ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.362(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.368(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.379(3) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 539782
2 PubChem 621193
