#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101078.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_8101078 loop_ _publ_author_name 'Mahjoub, Ahmed' 'Zantour, H\'edi' 'Masson, Serge' _publ_section_title ; Crystal structure of 1,3,5,7-tetrabenzyl-2,4,6,8,9,10-hexathia-tricyclo [3.3.1.1^3,7^]decane, C~32~H~28~S~6~ ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 589 _journal_page_last 590 _journal_volume 216 _journal_year 2001 _chemical_formula_sum 'C32 H28 S6' _chemical_formula_weight 604.90 _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' _cell_angle_alpha 90.00 _cell_angle_beta 90.97(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.001(5) _cell_length_b 14.599(6) _cell_length_c 16.974(6) _cell_measurement_temperature 296(2) _cell_volume 2973.4(21) _diffrn_ambient_temperature 296(2) _exptl_crystal_density_diffrn 1.351 _refine_ls_R_factor_obs 0.0676 _refine_ls_wR_factor_obs 0.1560 _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 'P 21/c' _cod_database_code 8101078 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_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0389(5) 0.0408(6) 0.0232(4) 0.0016(4) -0.0043(4) 0.0030(4) S2 0.0432(5) 0.0378(5) 0.0277(5) -0.0049(4) -0.0030(4) 0.0035(4) S3 0.0309(5) 0.0382(6) 0.0378(5) -0.0008(4) -0.0062(4) 0.0008(4) S4 0.0347(5) 0.0483(6) 0.0218(4) -0.0024(4) -0.0024(3) -0.0052(4) S5 0.0405(5) 0.0417(6) 0.0247(5) 0.0032(4) -0.0022(4) -0.0026(4) S6 0.0359(5) 0.0359(5) 0.0301(5) -0.0032(4) -0.0012(4) 0.0031(4) C1 0.037(2) 0.035(2) 0.028(2) -0.002(2) -0.0044(15) 0.004(2) C2 0.036(2) 0.040(2) 0.019(2) 0.0007(15) -0.0071(14) 0.002(2) C3 0.039(2) 0.039(2) 0.021(2) 0.002(2) -0.0040(15) 0.000(2) C4 0.035(2) 0.033(2) 0.030(2) -0.001(2) -0.0029(14) 0.000(2) C5 0.043(2) 0.038(2) 0.041(2) 0.004(2) -0.006(2) 0.011(2) C6 0.041(2) 0.045(2) 0.036(2) 0.003(2) -0.008(2) 0.008(2) C7 0.040(2) 0.067(3) 0.052(3) 0.005(2) -0.003(2) 0.002(2) C8 0.043(3) 0.077(4) 0.066(3) -0.005(3) -0.013(2) -0.003(2) C9 0.054(3) 0.085(4) 0.052(3) -0.011(2) -0.020(2) 0.009(3) C10 0.063(3) 0.101(4) 0.039(2) 0.008(3) -0.011(2) 0.006(3) C11 0.044(2) 0.076(3) 0.044(2) 0.014(2) -0.006(2) 0.001(2) C12 0.040(2) 0.050(2) 0.026(2) 0.005(2) 0.003(2) 0.003(2) C13 0.032(2) 0.059(3) 0.028(2) 0.006(2) 0.003(2) 0.001(2) C14 0.041(2) 0.066(3) 0.042(2) 0.003(2) 0.002(2) 0.003(2) C15 0.057(3) 0.069(3) 0.057(3) 0.000(2) 0.012(2) 0.012(2) C16 0.048(3) 0.094(4) 0.068(3) 0.016(3) 0.003(2) 0.022(3) C17 0.038(3) 0.122(5) 0.063(3) 0.006(3) -0.014(2) 0.011(3) C18 0.043(2) 0.077(3) 0.051(3) -0.009(2) -0.005(2) -0.003(2) C19 0.051(2) 0.050(2) 0.017(2) -0.003(2) -0.005(2) -0.001(2) C20 0.048(2) 0.045(2) 0.018(2) -0.005(2) -0.004(2) -0.002(2) C21 0.055(3) 0.062(3) 0.036(2) -0.006(2) -0.002(2) -0.006(2) C22 0.050(3) 0.097(4) 0.051(3) -0.007(3) 0.000(2) -0.024(3) C23 0.091(4) 0.091(4) 0.047(3) 0.004(3) -0.006(3) -0.052(4) C24 0.113(4) 0.049(3) 0.043(3) 0.006(2) -0.022(3) -0.012(3) C25 0.064(3) 0.052(3) 0.030(2) 0.000(2) -0.014(2) -0.002(2) C26 0.046(2) 0.034(2) 0.042(2) 0.001(2) -0.002(2) 0.002(2) C27 0.038(2) 0.036(2) 0.052(2) 0.010(2) -0.007(2) -0.002(2) C28 0.047(2) 0.053(3) 0.051(2) 0.016(2) -0.009(2) -0.007(2) C29 0.069(3) 0.063(3) 0.061(3) 0.018(2) 0.009(2) -0.005(3) C30 0.064(3) 0.084(4) 0.101(4) 0.029(3) 0.026(3) -0.002(3) C31 0.039(3) 0.117(5) 0.112(5) 0.045(4) -0.006(3) -0.016(3) C32 0.039(2) 0.082(4) 0.077(3) 0.021(3) -0.017(2) -0.012(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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group S1 S 0.48121(7) 0.26036(6) 0.16645(5) 0.0344(3) Uani 1 d . . S2 S 0.41635(8) 0.31991(7) 0.33052(5) 0.0363(3) Uani 1 d . . S3 S 0.30886(7) 0.15210(6) 0.25548(5) 0.0357(3) Uani 1 d . . S4 S 0.64568(7) 0.24272(7) 0.30357(5) 0.0350(3) Uani 1 d . . S5 S 0.47393(8) 0.13061(7) 0.39137(5) 0.0356(3) Uani 1 d . . S6 S 0.54154(7) 0.07355(6) 0.22838(5) 0.0340(2) Uani 1 d . . C1 C 0.3712(3) 0.2637(2) 0.2391(2) 0.0336(8) Uani 1 d . . C2 C 0.5882(3) 0.1902(3) 0.2148(2) 0.0319(8) Uani 1 d . . C3 C 0.5258(3) 0.2442(2) 0.3675(2) 0.0331(8) Uani 1 d . . C4 C 0.4259(3) 0.0866(2) 0.2964(2) 0.0324(8) Uani 1 d . . C5 C 0.2799(3) 0.3288(3) 0.2070(2) 0.0409(9) Uani 1 d . . H5A H 0.2254(3) 0.3372(3) 0.2480(2) 0.049 Uiso 1 calc R . H5B H 0.3139(3) 0.3880(3) 0.1976(2) 0.049 Uiso 1 calc R . C6 C 0.2179(3) 0.3003(3) 0.1321(2) 0.0408(9) Uani 1 d . . C7 C 0.1167(3) 0.2559(3) 0.1365(3) 0.0530(11) Uani 1 d . . H7 H 0.0882(3) 0.2411(3) 0.1854(3) 0.064 Uiso 1 calc R . C8 C 0.0569(4) 0.2332(3) 0.0684(3) 0.0622(13) Uani 1 d . . H8 H -0.0113(4) 0.2033(3) 0.0722(3) 0.075 Uiso 1 calc R . C9 C 0.0973(4) 0.2541(3) -0.0034(3) 0.0638(14) Uani 1 d . . H9 H 0.0570(4) 0.2384(3) -0.0487(3) 0.077 Uiso 1 calc R . C10 C 0.1975(4) 0.2983(4) -0.0095(3) 0.0677(14) Uani 1 d . . H10 H 0.2253(4) 0.3125(4) -0.0588(3) 0.081 Uiso 1 calc R . C11 C 0.2574(4) 0.3219(3) 0.0580(2) 0.0547(11) Uani 1 d . . H11 H 0.3249(4) 0.3527(3) 0.0536(2) 0.066 Uiso 1 calc R . C12 C 0.6843(3) 0.1882(3) 0.1548(2) 0.0386(9) Uani 1 d . . H12A H 0.6528(3) 0.1743(3) 0.1031(2) 0.046 Uiso 1 calc R . H12B H 0.7167(3) 0.2489(3) 0.1522(2) 0.046 Uiso 1 calc R . C13 C 0.7761(3) 0.1206(3) 0.1725(2) 0.0394(9) Uani 1 d . . C14 C 0.7768(3) 0.0362(3) 0.1351(2) 0.0495(11) Uani 1 d . . H14 H 0.7198(3) 0.0217(3) 0.0995(2) 0.059 Uiso 1 calc R . C15 C 0.8610(4) -0.0269(3) 0.1497(3) 0.0608(12) Uani 1 d . . H15 H 0.8605(4) -0.0829(3) 0.1235(3) 0.073 Uiso 1 calc R . C16 C 0.9443(4) -0.0070(4) 0.2022(3) 0.0699(14) Uani 1 d . . H16 H 0.9999(4) -0.0497(4) 0.2130(3) 0.084 Uiso 1 calc R . C17 C 0.9458(4) 0.0771(4) 0.2394(3) 0.075(2) Uani 1 d . . H17 H 1.0034(4) 0.0908(4) 0.2748(3) 0.090 Uiso 1 calc R . C18 C 0.8634(3) 0.1412(3) 0.2250(3) 0.0570(12) Uani 1 d . . H18 H 0.8659(3) 0.1977(3) 0.2501(3) 0.068 Uiso 1 calc R . C19 C 0.5674(3) 0.2836(3) 0.4480(2) 0.0397(9) Uani 1 d . . H19A H 0.5029(3) 0.3023(3) 0.4777(2) 0.048 Uiso 1 calc R . H19B H 0.6040(3) 0.2348(3) 0.4772(2) 0.048 Uiso 1 calc R . C20 C 0.6453(3) 0.3625(3) 0.4437(2) 0.0372(9) Uani 1 d . . C21 C 0.7604(3) 0.3475(3) 0.4476(2) 0.0509(11) Uani 1 d . . H21 H 0.7875(3) 0.2884(3) 0.4550(2) 0.061 Uiso 1 calc R . C22 C 0.8337(4) 0.4193(4) 0.4406(3) 0.0660(14) Uani 1 d . . H22 H 0.9100(4) 0.4083(4) 0.4433(3) 0.079 Uiso 1 calc R . C23 C 0.7957(5) 0.5067(4) 0.4296(3) 0.076(2) Uani 1 d . . H23 H 0.8458(5) 0.5547(4) 0.4237(3) 0.092 Uiso 1 calc R . C24 C 0.6825(5) 0.5232(3) 0.4273(2) 0.0686(15) Uani 1 d . . H24 H 0.6563(5) 0.5828(3) 0.4210(2) 0.082 Uiso 1 calc R . C25 C 0.6075(4) 0.4513(3) 0.4343(2) 0.0487(10) Uani 1 d . . H25 H 0.5313(4) 0.4630(3) 0.4326(2) 0.058 Uiso 1 calc R . C26 C 0.3867(3) -0.0129(3) 0.3076(2) 0.0405(9) Uani 1 d . . H26A H 0.3582(3) -0.0348(3) 0.2572(2) 0.049 Uiso 1 calc R . H26B H 0.4515(3) -0.0497(3) 0.3211(2) 0.049 Uiso 1 calc R . C27 C 0.2995(3) -0.0307(3) 0.3682(2) 0.0422(9) Uani 1 d . . C28 C 0.3284(4) -0.0469(3) 0.4469(2) 0.0502(11) Uani 1 d . . H28 H 0.4031(4) -0.0454(3) 0.4626(2) 0.060 Uiso 1 calc R . C29 C 0.2483(4) -0.0652(3) 0.5016(3) 0.0644(13) Uani 1 d . . H29 H 0.2688(4) -0.0743(3) 0.5541(3) 0.077 Uiso 1 calc R . C30 C 0.1384(4) -0.0699(4) 0.4791(4) 0.083(2) Uani 1 d . . H30 H 0.0842(4) -0.0830(4) 0.5159(4) 0.099 Uiso 1 calc R . C31 C 0.1084(4) -0.0551(4) 0.4008(4) 0.090(2) Uani 1 d . . H31 H 0.0339(4) -0.0580(4) 0.3851(4) 0.108 Uiso 1 calc R . C32 C 0.1881(3) -0.0362(3) 0.3470(3) 0.0665(14) Uani 1 d . . H32 H 0.1670(3) -0.0267(3) 0.2947(3) 0.080 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 S1 C1 1.822(4) . ? S1 C2 1.827(3) . ? S2 C3 1.820(4) . ? S2 C1 1.829(3) . ? S3 C1 1.816(4) . ? S3 C4 1.827(4) . ? S4 C3 1.816(4) . ? S4 C2 1.817(3) . ? S5 C4 1.820(3) . ? S5 C3 1.820(4) . ? S6 C2 1.809(4) . ? S6 C4 1.831(4) . ? C1 C5 1.543(5) . ? C2 C12 1.551(5) . ? C3 C19 1.556(4) . ? C4 C26 1.539(5) . ? C5 C6 1.520(5) . ? C6 C7 1.379(5) . ? C6 C11 1.389(5) . ? C7 C8 1.390(6) . ? C8 C9 1.354(7) . ? C9 C10 1.371(7) . ? C10 C11 1.385(6) . ? C12 C13 1.506(5) . ? C13 C14 1.386(6) . ? C13 C18 1.396(5) . ? C14 C15 1.387(6) . ? C15 C16 1.360(6) . ? C16 C17 1.380(7) . ? C17 C18 1.380(6) . ? C19 C20 1.486(5) . ? C20 C25 1.381(5) . ? C20 C21 1.399(5) . ? C21 C22 1.376(6) . ? C22 C23 1.367(8) . ? C23 C24 1.380(7) . ? C24 C25 1.389(6) . ? C26 C27 1.502(5) . ? C27 C32 1.380(5) . ? C27 C28 1.395(5) . ? C28 C29 1.374(6) . ? C29 C30 1.369(7) . ? C30 C31 1.388(8) . ? C31 C32 1.362(7) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 4401832 2 PubChem 5232218