#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/15/8101563.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_8101563
loop_
_publ_author_name
'Kolev, Tsonko'
'Glavcheva, Zornitza'
'Schürmann, Markus'
'Preut, Hans'
'Bleckmann, Paul'
'Radomirska, Valentina'
_publ_section_title
;
Crystal structure of 1,3,5-tribenzoylbenzene, C₂₇H₁₈O₃
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              487
_journal_page_last               489
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C27 H18 O3'
_chemical_formula_weight         390.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.11(2)
_cell_angle_beta                 97.59(2)
_cell_angle_gamma                91.29(2)
_cell_formula_units_Z            4
_cell_length_a                   7.799(2)
_cell_length_b                   12.019(2)
_cell_length_c                   21.665(3)
_cell_measurement_temperature    291(2)
_cell_volume                     2006.8(7)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.292
_refine_ls_R_factor_obs          0.0796
_refine_ls_wR_factor_obs         0.1295
_cod_database_code               8101563
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3359(6) 0.7838(3) 0.44192(16) 0.0952(14) Uani 1 d . . .
O2 O 0.2662(7) 0.9243(3) 0.16865(19) 0.1258(19) Uani 1 d . . .
O3 O 0.4245(5) 0.5429(3) 0.14314(15) 0.0814(12) Uani 1 d . . .
O1A O -0.1681(5) 1.0161(3) 0.16028(14) 0.0827(12) Uani 1 d . . .
O2A O -0.2103(5) 0.6983(3) 0.37314(14) 0.0844(13) Uani 1 d . . .
O3A O 0.0689(4) 0.4749(2) 0.21512(14) 0.0645(10) Uani 1 d . . .
C1 C 0.3312(6) 0.7037(3) 0.34037(19) 0.0431(11) Uani 1 d . . .
C2 C 0.3816(6) 0.6149(3) 0.30342(19) 0.0449(12) Uani 1 d . . .
H2 H 0.3951 0.5454 0.3194 0.067 Uiso 1 calc R . .
C3 C 0.4121(6) 0.6286(3) 0.24262(19) 0.0448(12) Uani 1 d . . .
C4 C 0.3881(6) 0.7312(4) 0.2191(2) 0.0538(13) Uani 1 d . . .
H4 H 0.4057 0.7402 0.1781 0.081 Uiso 1 calc R . .
C5 C 0.3384(6) 0.8212(3) 0.2552(2) 0.0517(13) Uani 1 d . . .
C6 C 0.3146(6) 0.8069(3) 0.3161(2) 0.0497(12) Uani 1 d . . .
H6 H 0.2868 0.8679 0.3413 0.075 Uiso 1 calc R . .
C7 C 0.3120(6) 0.6985(4) 0.4077(2) 0.0559(14) Uani 1 d . . .
C8 C 0.2666(6) 0.5943(4) 0.4349(2) 0.0494(12) Uani 1 d . . .
C9 C 0.3171(7) 0.5875(4) 0.4989(2) 0.0662(15) Uani 1 d . . .
H9 H 0.3795 0.6466 0.5222 0.099 Uiso 1 calc R . .
C10 C 0.2748(7) 0.4937(5) 0.5276(2) 0.0712(16) Uani 1 d . . .
H10 H 0.3084 0.4897 0.5702 0.107 Uiso 1 calc R . .
C11 C 0.1831(8) 0.4060(5) 0.4932(3) 0.0749(16) Uani 1 d . . .
H11 H 0.1547 0.3426 0.5124 0.112 Uiso 1 calc R . .
C12 C 0.1340(7) 0.4125(4) 0.4308(2) 0.0715(15) Uani 1 d . . .
H12 H 0.0725 0.3528 0.4077 0.107 Uiso 1 calc R . .
C13 C 0.1736(6) 0.5057(4) 0.4013(2) 0.0580(14) Uani 1 d . . .
H13 H 0.1377 0.5090 0.3588 0.087 Uiso 1 calc R . .
C14 C 0.3072(8) 0.9287(4) 0.2250(3) 0.0762(17) Uani 1 d . . .
C15 C 0.3215(7) 1.0374(4) 0.2617(3) 0.0641(15) Uani 1 d . . .
C16 C 0.4321(8) 1.0585(4) 0.3164(3) 0.0787(17) Uani 1 d . . .
H16 H 0.4991 1.0014 0.3323 0.118 Uiso 1 calc R . .
C17 C 0.4457(9) 1.1628(5) 0.3481(3) 0.097(2) Uani 1 d . . .
H17 H 0.5205 1.1756 0.3852 0.146 Uiso 1 calc R . .
C18 C 0.3485(10) 1.2468(5) 0.3246(4) 0.108(3) Uani 1 d . . .
H18 H 0.3588 1.3172 0.3458 0.162 Uiso 1 calc R . .
C19 C 0.2376(9) 1.2298(5) 0.2712(4) 0.103(3) Uani 1 d . . .
H19 H 0.1714 1.2878 0.2561 0.155 Uiso 1 calc R . .
C20 C 0.2231(7) 1.1251(5) 0.2390(3) 0.0860(18) Uani 1 d . . .
H20 H 0.1474 1.1133 0.2020 0.129 Uiso 1 calc R . .
C21 C 0.4629(7) 0.5359(4) 0.1992(2) 0.0545(13) Uani 1 d . . .
C22 C 0.5621(6) 0.4393(3) 0.2221(2) 0.0485(12) Uani 1 d . . .
C23 C 0.5629(7) 0.3461(4) 0.1808(2) 0.0692(15) Uani 1 d . . .
H23 H 0.4983 0.3446 0.1415 0.104 Uiso 1 calc R . .
C24 C 0.6587(8) 0.2558(4) 0.1975(3) 0.0872(19) Uani 1 d . . .
H24 H 0.6578 0.1933 0.1696 0.131 Uiso 1 calc R . .
C25 C 0.7548(8) 0.2576(4) 0.2549(3) 0.0849(18) Uani 1 d . . .
H25 H 0.8196 0.1964 0.2659 0.127 Uiso 1 calc R . .
C26 C 0.7566(7) 0.3504(4) 0.2968(3) 0.0742(16) Uani 1 d . . .
H26 H 0.8217 0.3514 0.3361 0.111 Uiso 1 calc R . .
C27 C 0.6607(6) 0.4411(4) 0.2799(2) 0.0558(13) Uani 1 d . . .
H27 H 0.6626 0.5040 0.3077 0.084 Uiso 1 calc R . .
C1A C -0.1665(6) 0.8268(3) 0.17533(19) 0.0469(12) Uani 1 d . . .
C2A C -0.1143(6) 0.7224(3) 0.15373(19) 0.0476(12) Uani 1 d . . .
H2A H -0.1016 0.7089 0.1118 0.071 Uiso 1 calc R . .
C3A C -0.0809(6) 0.6380(3) 0.19443(19) 0.0429(11) Uani 1 d . . .
C4A C -0.0972(6) 0.6613(3) 0.25640(19) 0.0451(12) Uani 1 d . . .
H4A H -0.0722 0.6061 0.2839 0.068 Uiso 1 calc R . .
C5A C -0.1493(6) 0.7638(3) 0.27961(18) 0.0431(11) Uani 1 d . . .
C6A C -0.1838(6) 0.8461(3) 0.23801(19) 0.0471(12) Uani 1 d . . .
H6A H -0.2190 0.9154 0.2526 0.071 Uiso 1 calc R . .
C7A C -0.1957(6) 0.9215(4) 0.1357(2) 0.0530(13) Uani 1 d . . .
C8A C -0.2537(7) 0.9061(4) 0.0682(2) 0.0510(13) Uani 1 d . . .
C9A C -0.2070(6) 0.9846(4) 0.0299(2) 0.0636(15) Uani 1 d . . .
H9A H -0.1360 1.0454 0.0468 0.095 Uiso 1 calc R . .
C10A C -0.2638(8) 0.9745(5) -0.0330(2) 0.0834(18) Uani 1 d . . .
H10A H -0.2269 1.0261 -0.0588 0.125 Uiso 1 calc R . .
C11A C -0.3750(9) 0.8881(6) -0.0576(3) 0.0854(19) Uani 1 d . . .
H11A H -0.4157 0.8823 -0.1001 0.128 Uiso 1 calc R . .
C12A C -0.4269(7) 0.8102(5) -0.0204(2) 0.0724(16) Uani 1 d . . .
H12A H -0.5024 0.7517 -0.0374 0.109 Uiso 1 calc R . .
C13A C -0.3659(7) 0.8191(4) 0.0432(2) 0.0614(14) Uani 1 d . . .
H13A H -0.4006 0.7663 0.0688 0.092 Uiso 1 calc R . .
C14A C -0.1749(6) 0.7802(4) 0.3461(2) 0.0560(14) Uani 1 d . . .
C15A C -0.1609(6) 0.8919(4) 0.38021(19) 0.0500(12) Uani 1 d . . .
C16A C -0.0534(6) 0.9760(4) 0.3657(2) 0.0556(13) Uani 1 d . . .
H16A H 0.0096 0.9639 0.3324 0.083 Uiso 1 calc R . .
C17A C -0.0380(7) 1.0776(4) 0.3999(2) 0.0682(15) Uani 1 d . . .
H17A H 0.0361 1.1334 0.3900 0.102 Uiso 1 calc R . .
C18A C -0.1327(8) 1.0965(5) 0.4487(3) 0.0786(17) Uani 1 d . . .
H18A H -0.1238 1.1656 0.4713 0.118 Uiso 1 calc R . .
C19A C -0.2397(8) 1.0142(5) 0.4640(2) 0.0750(17) Uani 1 d . . .
H19A H -0.3026 1.0272 0.4973 0.112 Uiso 1 calc R . .
C20A C -0.2544(6) 0.9118(4) 0.4301(2) 0.0606(14) Uani 1 d . . .
H20A H -0.3270 0.8558 0.4407 0.091 Uiso 1 calc R . .
C21A C -0.0203(6) 0.5229(3) 0.1752(2) 0.0479(12) Uani 1 d . . .
C22A C -0.0697(6) 0.4696(3) 0.1116(2) 0.0487(12) Uani 1 d . . .
C23A C 0.0261(7) 0.3812(4) 0.0922(2) 0.0683(15) Uani 1 d . . .
H23A H 0.1208 0.3592 0.1187 0.102 Uiso 1 calc R . .
C24A C -0.0161(8) 0.3257(4) 0.0345(3) 0.0817(18) Uani 1 d . . .
H24A H 0.0507 0.2670 0.0224 0.123 Uiso 1 calc R . .
C25A C -0.1564(8) 0.3559(5) -0.0056(3) 0.0778(17) Uani 1 d . . .
H25A H -0.1842 0.3186 -0.0449 0.117 Uiso 1 calc R . .
C26A C -0.2550(7) 0.4424(4) 0.0134(2) 0.0706(16) Uani 1 d . . .
H26A H -0.3503 0.4635 -0.0133 0.106 Uiso 1 calc R . .
C27A C -0.2132(7) 0.4985(4) 0.0721(2) 0.0584(13) Uani 1 d . . .
H27A H -0.2820 0.5558 0.0847 0.088 Uiso 1 calc R . .
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
O1 C7 1.217(5) . ?
O2 C14 1.218(6) . ?
O3 C21 1.221(5) . ?
O1A C7A 1.222(5) . ?
O2A C14A 1.225(5) . ?
O3A C21A 1.223(5) . ?
C1 C6 1.384(5) . ?
C1 C2 1.384(5) . ?
C1 C7 1.492(6) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 C21 1.500(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 C14 1.499(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(6) . ?
C8 C13 1.379(6) . ?
C8 C9 1.399(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.474(7) . ?
C15 C16 1.375(7) . ?
C15 C20 1.397(6) . ?
C16 C17 1.380(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.350(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.488(6) . ?
C22 C27 1.379(6) . ?
C22 C23 1.382(5) . ?
C23 C24 1.374(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C1A C6A 1.386(5) . ?
C1A C2A 1.396(5) . ?
C1A C7A 1.478(5) . ?
C2A C3A 1.398(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.375(5) . ?
C3A C21A 1.520(5) . ?
C4A C5A 1.386(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.393(5) . ?
C5A C14A 1.480(5) . ?
C6A H6A 0.9300 . ?
C7A C8A 1.471(6) . ?
C8A C9A 1.374(6) . ?
C8A C13A 1.380(6) . ?
C9A C10A 1.372(6) . ?
C9A H9A 0.9300 . ?
C10A C11A 1.369(7) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.366(7) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.393(6) . ?
C12A H12A 0.9300 . ?
C13A H13A 0.9300 . ?
C14A C15A 1.481(6) . ?
C15A C16A 1.378(6) . ?
C15A C20A 1.392(6) . ?
C16A C17A 1.376(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.376(6) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.367(7) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.383(6) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.475(6) . ?
C22A C27A 1.385(6) . ?
C22A C23A 1.385(6) . ?
C23A C24A 1.369(6) . ?
C23A H23A 0.9300 . ?
C24A C25A 1.378(7) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.378(7) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.391(6) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 124594
