#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000046.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_2000046 _chemical_formula_sum 'C26 H20 N2 S' _[local]_cod_chemical_formula_sum_orig 'C26 H20 N2 S1' _journal_year 1982 _journal_page_first 221 _journal_name_full 'J.Chem.Soc.,Dalton Trans.' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name "M.-T.Averbuch-Pouchot" "A.Durif" "A.J.Banister" "J.A.Durrant" "J.Halfpenny" _cell_volume 2104.728 _exptl_crystal_density_diffrn 1.24 _refine_ls_R_factor_gt 0.035 _refine_ls_wR_factor_gt 0.035 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 -1/2+x,-1/2-y,z _cell_length_a 21.323(6) _cell_length_b 10.260(3) _cell_length_c 10.271(3) _cell_angle_alpha 90 _cell_angle_beta 110.50(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 S 1.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.10970 0.38600 0.94140 N1 N 0.15260 0.29430 1.07850 N2 N 0.10340 0.51450 1.03690 C1 C 0.18100 0.18750 1.06410 C2 C 0.07320 0.62040 0.98170 C3 C 0.22110 0.11930 1.19550 C4 C 0.23680 0.18560 1.32130 C5 C 0.27190 0.12350 1.44580 C6 C 0.29160 -0.00390 1.44570 C7 C 0.27680 -0.07040 1.32210 C8 C 0.24120 -0.00910 1.19630 C9 C 0.23060 0.05070 0.77300 C10 C 0.16920 0.02080 0.67600 C11 C 0.11150 0.04510 0.70230 C12 C 0.11440 0.10140 0.82800 C13 C 0.17640 0.13010 0.92740 C14 C 0.23430 0.10440 0.89900 C15 C 0.07270 0.72620 1.07920 C16 C 0.07840 0.69870 1.21610 C17 C 0.08090 0.79840 1.30720 C18 C 0.07730 0.92640 1.26630 C19 C 0.07150 0.95470 1.13150 C20 C 0.06880 0.85530 1.03880 C21 C 0.04050 0.64370 0.82840 C22 C -0.02490 0.68780 0.77450 C23 C -0.05550 0.70880 0.63210 C24 C -0.02090 0.68440 0.54420 C25 C 0.04370 0.63990 0.59680 C26 C 0.07480 0.62020 0.73810 H1 H 0.22200 0.28600 1.32100 H2 H 0.28300 0.17400 1.54300 H3 H 0.31900 -0.05400 1.54200 H4 H 0.29300 -0.17000 1.32200 H5 H 0.22800 -0.06300 1.10000 H6 H 0.28200 0.12600 0.97700 H7 H 0.27600 0.03200 0.75100 H8 H 0.16600 -0.02100 0.57800 H9 H 0.06400 0.02100 0.62500 H10 H 0.06900 0.12000 0.84900 H11 H 0.08000 0.59800 1.24900 H12 H 0.08600 0.77500 1.41300 H13 H 0.07900 1.00400 1.33800 H14 H 0.06900 1.05500 1.09800 H15 H 0.06400 0.87800 0.93300 H16 H -0.05200 0.70500 0.84300 H17 H -0.10600 0.74300 0.59000 H18 H -0.04400 0.70200 0.43400 H19 H 0.07000 0.61800 0.52700 H20 H 0.12600 0.58700 0.78000 _cod_database_code 2000046