#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001415.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_2001415
loop_
_publ_author_name
'Booth, B. L.'
'Pritchard, R. G.'
'Taylor-Gomes, J.'
_publ_section_title
;
 1,3,5-Triacetyl-2,4,6-triphenylbenzene: a sterically hindered molecule
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1696
_journal_page_last               1698
_journal_paper_doi               10.1107/S0108270193002902
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C30 H24 O3'
_chemical_formula_sum            'C30 H24 O3'
_chemical_formula_weight         432.52
_chemical_name_systematic
;
1,3,5-Triacetyltriphenylbenzene
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                101.650(10)
_cell_angle_beta                 97.74(2)
_cell_angle_gamma                78.94(2)
_cell_formula_units_Z            2
_cell_length_a                   10.368(2)
_cell_length_b                   15.595(3)
_cell_length_c                   7.470(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.33
_cell_measurement_theta_min      31.23
_cell_volume                     1155.2(5)
_computing_cell_refinement       'MSC/AFC diffractometer control'
_computing_data_collection       'MSC/AFC diffractometer control'
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structural Corporation, 1985)'
_computing_molecular_graphics    'TEXSAN ORTEPII (Johnson, 1976)'
_computing_publication_material  'FINISH (MSC, 1985)'
_computing_structure_refinement  'TEXSAN LS (MSC, 1985)'
_computing_structure_solution    'TEXSAN Mithril (Gilmore, 1984)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4319
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0738
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       cube
_exptl_crystal_F_000             456.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         -0.18675
_refine_diff_density_min         0.18675
_refine_ls_extinction_coef       32E-7(5)
_refine_ls_extinction_method     'Zachariasen type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.688
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         0.0553
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0495
_reflns_number_observed          2749
_reflns_number_total             4074
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            al1046.cif
_cod_data_source_block           al1046_structure_1_of_1
_cod_original_cell_volume        1155.1(4)
_cod_original_sg_symbol_H-M      'P -1                   '
_cod_database_code               2001415
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O14 0.5472(2) 0.37630(10) -0.0494(2) 0.0538
O23 0.9604(2) 0.24140(10) 0.5088(3) 0.0641
O32 0.4332(2) 0.12380(10) 0.5279(3) 0.0610
C1 0.4883(2) 0.2469(2) 0.2384(3) 0.0384
C2 0.5495(2) 0.3166(2) 0.2174(3) 0.0382
C3 0.6685(2) 0.3317(2) 0.3205(3) 0.0399
C4 0.7292(2) 0.2741(2) 0.4408(3) 0.0390
C5 0.6698(2) 0.2042(2) 0.4636(3) 0.0386
C6 0.5491(2) 0.1918(2) 0.3625(3) 0.0375
C7 0.3608(2) 0.22950(10) 0.1289(3) 0.0376
C8 0.3516(3) 0.2097(2) -0.0617(3) 0.0460
C9 0.2343(3) 0.1900(2) -0.1608(4) 0.0564
C10 0.1279(3) 0.1890(2) -0.0721(4) 0.0578
C11 0.1348(3) 0.2088(2) 0.1157(4) 0.0543
C12 0.2513(3) 0.2291(2) 0.2167(4) 0.0461
C13 0.4881(2) 0.3757(2) 0.0790(3) 0.0410
C15 0.3582(3) 0.4334(2) 0.1113(5) 0.0592
C16 0.7280(2) 0.4112(2) 0.3133(3) 0.0416
C17 0.8535(3) 0.4033(2) 0.2621(4) 0.0578
C18 0.9087(3) 0.4787(3) 0.2698(5) 0.0736
C19 0.8391(4) 0.5618(3) 0.3277(5) 0.0724
C20 0.7147(4) 0.5706(2) 0.3733(4) 0.0617
C21 0.6584(3) 0.4957(2) 0.3655(3) 0.0498
C22 0.8589(3) 0.2873(2) 0.5547(3) 0.0434
C24 0.8527(3) 0.3564(2) 0.7238(4) 0.0598
C25 0.7336(2) 0.1439(2) 0.5959(3) 0.0409
C26 0.7225(3) 0.1713(2) 0.7814(4) 0.0519
C27 0.7799(3) 0.1152(3) 0.9038(5) 0.0675
C28 0.8457(3) 0.0331(3) 0.8424(6) 0.0752
C29 0.8578(3) 0.0046(2) 0.6587(6) 0.0745
C30 0.8012(3) 0.0606(2) 0.5348(5) 0.0602
C31 0.4845(2) 0.1168(2) 0.3896(3) 0.0420
C33 0.4893(4) 0.0370(2) 0.2421(5) 0.0628
H8 0.429(2) 0.2050(10) -0.126(3) 0.040(6)
H9 0.232(2) 0.177(2) -0.292(4) 0.065(8)
H10 0.045(3) 0.178(2) -0.133(3) 0.067(8)
H11 0.061(2) 0.211(2) 0.185(3) 0.060(8)
H12 0.256(2) 0.244(2) 0.346(3) 0.055(8)
H17 0.899(2) 0.345(2) 0.214(3) 0.059(8)
H18 0.998(3) 0.467(2) 0.231(4) 0.082(9)
H19 0.880(3) 0.613(2) 0.334(4) 0.100(10)
H20 0.663(3) 0.624(2) 0.415(4) 0.070(10)
H21 0.563(3) 0.504(2) 0.399(3) 0.063(8)
H24A 0.776(3) 0.355(2) 0.791(5) 0.100(10)
H24B 0.939(3) 0.346(2) 0.794(4) 0.100(10)
H24C 0.833(3) 0.414(2) 0.697(4) 0.090(10)
H26 0.675(2) 0.230(2) 0.834(3) 0.062(8)
H27 0.770(3) 0.137(2) 1.038(4) 0.090(10)
H28 0.884(3) -0.009(2) 0.923(4) 0.100(10)
H29 0.900(3) -0.048(2) 0.606(4) 0.080(10)
H30 0.813(3) 0.041(2) 0.404(4) 0.070(9)
H33A 0.461(4) 0.054(3) 0.133(6) 0.150(10)
H33B 0.574(4) 0.006(3) 0.227(5) 0.120(10)
H33C 0.435(4) -0.003(3) 0.270(5) 0.140(10)
H15A 0.326(4) 0.432(2) 0.218(5) 0.120(10)
H15B 0.352(4) 0.484(3) 0.075(6) 0.140(10)
H15C 0.298(5) 0.408(3) 0.027(7) 0.200(10)
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -2 -2
-2 1 -2
0 -4 -1
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . . 118.9(2) yes
C1 C2 C3 . . . 120.8(2) yes
C2 C3 C4 . . . 119.1(2) yes
C3 C4 C5 . . . 120.9(2) yes
C4 C5 C6 . . . 118.9(2) yes
C1 C6 C5 . . . 121.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.402(3) yes
C1 C6 . . 1.397(3) yes
C1 C7 . . 1.498(3) yes
C2 C3 . . 1.398(3) yes
C2 C13 . . 1.519(3) yes
C3 C4 . . 1.403(3) yes
C3 C16 . . 1.501(3) yes
C4 C5 . . 1.398(3) yes
C4 C22 . . 1.517(3) yes
C5 C6 . . 1.398(3) yes
C5 C25 . . 1.504(3) yes
C6 C31 . . 1.514(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10993734
