data_2012202 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1125 _journal_page_last 1126 _publ_section_title ; 5,6-Diphenylthieno[2,3-d][1,3]dithiole-2-thione ; loop_ _publ_author_name 'Kaynak, F. Bet\"ul' '\"Ozbey, S\"uheyla' '\"Ozt\"urk, Turan' 'Erta\,s, Erdal' _chemical_formula_moiety 'C17 H10 S4' _chemical_formula_sum 'C17 H10 S4' _chemical_formula_iupac 'C17 H10 S4' _chemical_formula_weight 342.53 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc ' 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 _cell_length_a 23.441(3) _cell_length_b 10.1303(14) _cell_length_c 13.5222(17) _cell_angle_alpha 90.0 _cell_angle_beta 73.822(10) _cell_angle_gamma 90.0 _cell_volume 3083.9(7) _cell_formula_units_Z 8 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.475 loop_ _atom_site_label _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_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol S1B .50369(3) .53071(5) .86838(4) .04845(13) Uani . . S S2B .57143(2) .59604(4) .65119(3) .04058(11) Uani . . S S3B .50855(2) .34501(5) .69854(3) .04335(12) Uani . . S S4B .55851(2) .27183(5) .46669(4) .04114(12) Uani . . S C1B .52733(8) .49398(18) .74491(13) .0379(4) Uani . . C C2B .57625(7) .49098(17) .54740(13) .0348(3) Uani . . C C3B .54640(8) .37370(17) .57138(13) .0371(4) Uani . . C C4B .61036(7) .50075(17) .44220(13) .0344(3) Uani . . C C5B .60535(8) .38760(17) .38906(13) .0362(4) Uani . . C C6B .63262(8) .35034(19) .28076(14) .0399(4) Uani . . C C7B .63742(9) .4395(2) .20093(15) .0520(5) Uani . . C C8B .66253(11) .4001(3) .09952(17) .0712(8) Uani . . C C9B .68258(11) .2717(4) .0778(2) .0805(9) Uani . . C C10B .67725(10) .1837(3) .1558(2) .0732(8) Uani . . C C11B .65316(9) .2219(2) .25695(18) .0549(5) Uani . . C C12B .64641(8) .61904(17) .40010(13) .0370(4) Uani . . C C13B .62091(9) .74387(19) .41810(16) .0476(4) Uani . . C C14B .65410(12) .8545(2) .3772(2) .0626(6) Uani . . C C15B .71170(12) .8422(2) .31945(18) .0657(7) Uani . . C C16B .73771(10) .7195(3) .30280(17) .0604(6) Uani . . C C17B .70551(9) .6074(2) .34248(15) .0475(5) Uani . . C S1A .99807(2) .52535(5) .87090(4) .04715(13) Uani . . S S2A .92916(2) .59254(4) .72136(4) .04177(12) Uani . . S S3A .98892(2) .33786(5) .70942(4) .04403(12) Uani . . S S4A .93756(2) .26740(5) .52675(4) .04269(12) Uani . . S C1A .97276(8) .48848(18) .77214(13) .0379(4) Uani . . C C2A .92288(8) .48705(17) .62322(13) .0357(4) Uani . . C C3A .95101(8) .36829(18) .61904(14) .0383(4) Uani . . C C4A .88889(7) .50013(17) .55104(13) .0356(4) Uani . . C C5A .89233(8) .38637(17) .49395(14) .0372(4) Uani . . C C6A .86478(8) .35182(19) .41155(14) .0395(4) Uani . . C C7A .86338(9) .4415(2) .33425(15) .0485(5) Uani . . C C8A .83780(11) .4050(3) .25713(17) .0648(7) Uani . . C C9A .81401(10) .2808(3) .2562(2) .0733(8) Uani . . C C10A .81575(11) .1919(3) .3316(2) .0719(7) Uani . . C C11A .84075(10) .2267(2) .40930(19) .0566(5) Uani . . C C12A .85495(8) .62124(17) .54314(13) .0359(4) Uani . . C C13A .79560(8) .6164(2) .54386(16) .0457(4) Uani . . C C14A .76500(9) .7322(3) .53773(17) .0575(6) Uani . . C C15A .79301(11) .8517(2) .52922(18) .0599(6) Uani . . C C16A .85175(11) .8584(2) .52745(18) .0566(5) Uani . . C C17A .88251(8) .74364(19) .53548(16) .0442(4) Uani . . C H7B .6239 .5256 .2152 .062 Uiso . . H H8B .6659 .4601 .0461 .085 Uiso . . H H9B .6997 .2458 .0100 .097 Uiso . . H H10B .6899 .0971 .1409 .088 Uiso . . H H11B .6506 .1613 .3097 .066 Uiso . . H H13B .5817 .7532 .4575 .057 Uiso . . H H14B .6369 .9378 .3892 .075 Uiso . . H H15B .7334 .9168 .2914 .079 Uiso . . H H16B .7772 .7116 .2646 .073 Uiso . . H H17B .7233 .5247 .3306 .057 Uiso . . H H7A .8795 .5254 .3342 .058 Uiso . . H H8A .8367 .4650 .2056 .078 Uiso . . H H9A .7968 .2574 .2045 .088 Uiso . . H H10A .8001 .1078 .3306 .086 Uiso . . H H11A .8415 .1659 .4605 .068 Uiso . . H H13A .7763 .5354 .5485 .055 Uiso . . H H14A .7251 .7284 .5394 .069 Uiso . . H H15A .7722 .9286 .5246 .072 Uiso . . H H16A .8709 .9396 .5209 .068 Uiso . . H H17A .9221 .7488 .5357 .053 Uiso . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol C1B .0433(9) .0329(8) .0373(9) .0007(7) -.0108(7) .0038(7) C C2B .0395(9) .0283(8) .0359(8) -.0021(7) -.0096(7) .0010(7) C C3B .0412(9) .0329(8) .0353(8) -.0004(7) -.0077(7) -.0043(7) C C4B .0356(8) .0298(8) .0372(8) .0012(7) -.0091(7) .0007(7) C C5B .0384(9) .0329(9) .0373(9) .0015(7) -.0102(7) -.0015(7) C C6B .0361(9) .0439(10) .0398(9) -.0051(8) -.0105(7) -.0059(7) C C7B .0532(11) .0619(13) .0428(10) .0021(9) -.0165(9) -.0090(10) C C8B .0641(14) .109(2) .0409(11) .0038(13) -.0156(10) -.0283(15) C C9B .0546(14) .127(3) .0511(14) -.0361(16) .0005(11) -.0231(16) C C10B .0508(12) .0800(18) .0786(17) -.0392(15) -.0014(12) -.0019(12) C C11B .0503(11) .0504(12) .0588(13) -.0135(10) -.0065(10) .0014(9) C C12B .0432(9) .0335(9) .0355(8) .0026(7) -.0128(7) -.0060(7) C C13B .0529(11) .0360(10) .0554(12) .0054(8) -.0178(9) -.0023(8) C C14B .0859(17) .0368(11) .0727(15) .0117(10) -.0346(13) -.0134(11) C C15B .0864(17) .0590(15) .0557(13) .0169(11) -.0262(12) -.0389(13) C C16B .0550(12) .0750(16) .0465(11) .0014(11) -.0061(9) -.0261(12) C C17B .0460(10) .0499(11) .0446(10) -.0055(9) -.0092(8) -.0081(9) C S1B .0676(3) .0414(3) .0342(2) -.00136(19) -.0107(2) .0042(2) S S2B .0507(3) .0296(2) .0388(2) -.00354(17) -.00803(19) -.00255(18) S S3B .0531(3) .0361(2) .0366(2) .00123(18) -.00529(19) -.0094(2) S S4B .0496(3) .0326(2) .0391(2) -.00266(17) -.00897(19) -.00859(18) S C1A .0428(9) .0328(9) .0406(9) .0021(7) -.0159(7) -.0027(7) C C2A .0408(9) .0283(8) .0414(9) -.0005(7) -.0172(7) -.0007(7) C C3A .0435(9) .0331(8) .0431(9) -.0030(7) -.0200(8) .0034(7) C C4A .0365(8) .0314(8) .0411(9) .0009(7) -.0147(7) -.0019(7) C C5A .0388(9) .0324(9) .0431(9) -.0007(7) -.0162(7) .0006(7) C C6A .0364(9) .0418(10) .0416(9) -.0089(8) -.0127(7) .0017(7) C C7A .0482(10) .0553(12) .0430(10) -.0020(9) -.0144(8) .0030(9) C C8A .0587(13) .094(2) .0452(12) -.0089(12) -.0206(10) .0163(13) C C9A .0543(13) .110(2) .0621(15) -.0371(16) -.0272(11) .0067(14) C C10A .0614(14) .0755(17) .0821(18) -.0310(15) -.0254(13) -.0113(13) C C11A .0599(13) .0499(12) .0643(14) -.0083(10) -.0242(11) -.0070(10) C C12A .0401(9) .0341(9) .0351(8) .0002(7) -.0132(7) .0035(7) C C13A .0411(9) .0499(11) .0487(11) -.0061(9) -.0164(8) .0027(8) C C14A .0462(11) .0772(16) .0544(12) -.0111(11) -.0231(9) .0203(11) C C15A .0698(14) .0534(13) .0595(13) -.0013(10) -.0232(11) .0268(11) C C16A .0683(14) .0353(10) .0642(14) .0050(9) -.0154(11) .0082(10) C C17A .0434(10) .0349(9) .0551(11) .0031(8) -.0151(8) .0015(8) C S1A .0638(3) .0412(3) .0447(3) .0017(2) -.0287(2) -.0038(2) S S2A .0531(3) .0295(2) .0502(3) -.00560(18) -.0267(2) .00322(19) S S3A .0552(3) .0345(2) .0506(3) -.00347(19) -.0283(2) .0091(2) S S4A .0529(3) .0320(2) .0487(3) -.00797(19) -.0231(2) .00772(19) S 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 C1A S1A . . 1.6482(18) yes C1A S2A . . 1.7374(18) yes C1A S3A . . 1.7355(19) yes C2A S2A . . 1.7417(17) yes C2A C3A . . 1.365(2) yes C2A C4A . . 1.428(2) yes C3A S3A . . 1.7274(18) yes C3A S4A . . 1.7090(18) yes C4A C5A . . 1.377(2) yes C5A S4A . . 1.7420(18) yes C4A C12A . . 1.482(2) no C5A C6A . . 1.477(2) no C6A C11A . . 1.390(3) no C6A C7A . . 1.392(3) no C7A C8A . . 1.390(3) no C7A H7A . . .9300 no C8A C9A . . 1.377(4) no C8A H8A . . .9300 no C9A C10A . . 1.369(4) no C9A H9A . . .9300 no C10A C11A . . 1.384(3) no C10A H10A . . .9300 no C11A H11A . . .9300 no C12A C17A . . 1.389(3) no C12A C13A . . 1.389(3) no C13A C14A . . 1.390(3) no C13A H13A . . .9300 no C14A C15A . . 1.367(4) no C14A H14A . . .9300 no C15A C16A . . 1.372(3) no C15A H15A . . .9300 no C16A C17A . . 1.388(3) no C16A H16A . . .9300 no C17A H17A . . .9300 no C1B S1B . . 1.6485(18) yes C1B S2B . . 1.7359(18) yes C1B S3B . . 1.7373(19) yes C2B S2B . . 1.7398(17) yes C2B C3B . . 1.371(2) yes C2B C4B . . 1.428(2) yes C3B S3B . . 1.7257(18) yes C3B S4B . . 1.7104(18) yes C4B C5B . . 1.375(2) yes C5B S4B . . 1.7437(18) yes C4B C12B . . 1.485(2) no C5B C6B . . 1.474(2) no C6B C7B . . 1.388(3) no C6B C11B . . 1.393(3) no C7B C8B . . 1.392(3) no C7B H7B . . .9300 no C8B C9B . . 1.387(4) no C8B H8B . . .9300 no C9B C10B . . 1.359(4) no C9B H9B . . .9300 no C10B C11B . . 1.382(3) no C10B H10B . . .9300 no C11B H11B . . .9300 no C12B C13B . . 1.391(3) no C12B C17B . . 1.392(3) no C13B C14B . . 1.389(3) no C13B H13B . . .9300 no C14B C15B . . 1.364(4) no C14B H14B . . .9300 no C15B C16B . . 1.375(4) no C15B H15B . . .9300 no C16B C17B . . 1.386(3) no C16B H16B . . .9300 no C17B H17B . . .9300 no