#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007169.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_2007169 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 553 _journal_page_last 555 _publ_section_title ; 3',4''-Didecyl-2,2':5',2'':5'',2'''-quaterthiophene ; loop_ _publ_author_name "Wang, Shanger" "Brisse, Fran\,cois" "B\'elanger-Gari\'epy, Francine" "Donat-Bouillud, Anne" "Leclerc, Mario" _chemical_formula_moiety 'C36 H50 S4' _chemical_formula_sum 'C36 H50 S4' _chemical_formula_weight 611.00 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 36.149(11) _cell_length_b 5.4710(10) _cell_length_c 18.673(7) _cell_angle_alpha 90.00 _cell_angle_beta 109.47(3) _cell_angle_gamma 90.00 _cell_volume 3481.8(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.166 _exptl_crystal_density_meas 1.16 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .25980(10) .15820(10) .11890(10) .0554(2) Uani d D 1 . S C2 .26220(10) .2932(4) .03720(10) .0505(5) Uani d D 1 . C C3 .28910(10) .4780(4) .05430(10) .0544(6) Uani d D 1 . C H3 .2941 .5730 .0173 .065 Uiso calc R 1 . H C4 .30870(10) .5134(4) .1331(2) .0502(5) Uani d D 1 . C C5 .29570(10) .3498(4) .1757(2) .0502(5) Uani d D 1 . C S7_a .34040(10) .5001(3) .32140(10) .0739(4) Uani d PD .65 1 S C8_a .3372(3) .3309(17) .3957(3) .072(2) Uani d PD .65 1 C H8_a .3524 .3635 .4458 .086 Uiso calc PR .65 1 H C9_a .3114(4) .148(2) .3766(4) .076(2) Uani d PD .65 1 C H9_a .3055 .0449 .4109 .092 Uiso calc PR .65 1 H C10_a .2942(4) .135(2) .2974(6) .112(5) Uani d PD .65 1 C H10_a .2756 .0169 .2739 .134 Uiso calc PR .65 1 H C6_a .3066(2) .3079(14) .2563(3) .0423(15) Uani d PD .65 1 C S7_b .2898(2) .0960(12) .2952(2) .0818(14) Uani d PD .35 2 S C8_b .3176(6) .175(4) .3855(8) .072(5) Uiso d PD .35 2 C H8_b .3166 .0926 .4284 .087 Uiso calc PR .35 2 H C9_b .3411(6) .368(4) .3885(8) .092(6) Uiso d PD .35 2 C H9_b .3517 .4640 .4317 .110 Uiso calc PR .35 2 H C10_b .3481(3) .4119(17) .3178(6) .062(3) Uiso d PD .35 2 C H10_b .3705 .4716 .3099 .074 Uiso calc PR .35 2 H C6_b .3121(5) .340(3) .2640(8) .062(5) Uiso d PD .35 2 C C41 .34040(10) .6994(4) .16550(10) .0558(6) Uani d . 1 . C H41A .3636 .6149 .1978 .067 Uiso calc R 1 . H H41B .3319 .8093 .1977 .067 Uiso calc R 1 . H C42 .35220(10) .8526(5) .10870(10) .0573(6) Uani d . 1 . C H42A .3598 .7452 .0746 .069 Uiso calc R 1 . H H42B .3298 .9481 .0785 .069 Uiso calc R 1 . H C43 .38600(10) 1.0230(5) .14780(10) .0632(6) Uani d . 1 . C H43A .3779 1.1298 .1814 .076 Uiso calc R 1 . H H43B .4078 .9254 .1792 .076 Uiso calc R 1 . H C44 .40040(10) 1.1791(5) .0962(2) .0703(7) Uani d . 1 . C H44A .3794 1.2862 .0671 .084 Uiso calc R 1 . H H44B .4073 1.0744 .0606 .084 Uiso calc R 1 . H C45 .43560(10) 1.3317(5) .1389(2) .0741(8) Uani d . 1 . C H45A .4279 1.4407 .1725 .089 Uiso calc R 1 . H H45B .4556 1.2235 .1705 .089 Uiso calc R 1 . H C46 .45350(10) 1.4831(6) .0916(2) .0832(9) Uani d D 1 . C H46A .4341 1.5994 .0621 .100 Uiso calc R 1 . H H46B .4603 1.3768 .0563 .100 Uiso calc R 1 . H C47 .48990(10) 1.6212(7) .1386(2) .0920(10) Uani d D 1 . C H47A_a .4832 1.7189 .1758 .110 Uiso calc PR .65 1 H H47B_a .5094 1.5030 .1662 .110 Uiso calc PR .65 1 H H47A_b .4815 1.7659 .1589 .110 Uiso calc PR .35 2 H H47B_b .5041 1.5191 .1814 .110 Uiso calc PR .35 2 H C48_a .50800(10) 1.7848(9) .0959(3) .0773(14) Uiso d PD .65 1 C H48A_a .4892 1.9097 .0703 .093 Uiso calc PR .65 1 H H48B_a .5142 1.6902 .0574 .093 Uiso calc PR .65 1 H C49_a .5454(2) 1.9075(11) .1472(3) .0954(17) Uiso d PD .65 1 C H49A_a .5569 1.8052 .1915 .115 Uiso calc PR .65 1 H H49B_a .5384 2.0621 .1647 .115 Uiso calc PR .65 1 H C50_a .5763(2) 1.9554(15) .1095(5) .140(3) Uiso d PD .65 1 C H50A_a .5988 2.0331 .1452 .210 Uiso calc PR .65 1 H H50B_a .5655 2.0600 .0662 .210 Uiso calc PR .65 1 H H50C_a .5842 1.8032 .0933 .210 Uiso calc PR .65 1 H C48_b .5178(3) 1.700(2) .0997(6) .0855(17) Uiso d PD .35 2 C H48A_b .5045 1.8194 .0615 .103 Uiso calc PR .35 2 H H48B_b .5230 1.5587 .0728 .103 Uiso calc PR .35 2 H C49_b .5573(3) 1.8076(17) .1462(6) .0855(17) Uiso d PD .35 2 C H49A_b .5779 1.6932 .1472 .103 Uiso calc PR .35 2 H H49B_b .5579 1.8319 .1981 .103 Uiso calc PR .35 2 H C50_b .5654(3) 2.0653(17) .1119(6) .0855(17) Uiso d PD .35 2 C H50A_b .5921 2.1146 .1375 .128 Uiso calc PR .35 2 H H50B_b .5480 2.1872 .1193 .128 Uiso calc PR .35 2 H H50C_b .5612 2.0472 .0586 .128 Uiso calc PR .35 2 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 S1 .0558(3) .0677(4) .0441(3) -.0100(3) .0185(2) -.0013(3) C2 .0480(12) .0621(14) .0414(11) -.0017(10) .0148(9) -.0016(10) C3 .0578(13) .0649(14) .0417(11) -.0046(11) .0182(10) .0022(10) C4 .0486(12) .0601(14) .0425(10) -.0028(10) .0159(9) -.0001(10) C5 .0498(12) .0603(13) .0417(11) -.0009(11) .0168(9) -.0021(10) S7_a .0933(9) .0822(10) .0417(5) -.0100(8) .0167(5) -.0010(6) C8_a .079(4) .106(5) .0295(17) -.016(3) .019(2) .001(2) C9_a .100(6) .092(5) .040(2) -.017(4) .027(3) .008(3) C10_a .117(9) .125(10) .087(7) .001(7) .025(6) -.024(6) C6_a .044(3) .053(3) .0292(18) -.010(2) .0115(15) -.0043(18) S7_b .112(3) .097(2) .0396(15) -.019(2) .0294(17) .0058(14) C41 .0603(14) .0617(15) .0447(11) -.0090(11) .0167(10) -.0023(10) C42 .0593(14) .0660(15) .0476(11) -.0082(12) .0190(10) -.0018(11) C43 .0684(16) .0672(16) .0556(13) -.0145(13) .0227(12) -.0033(12) C44 .0749(17) .0757(18) .0630(15) -.0137(14) .0266(13) .0006(13) C45 .0756(18) .0795(19) .0706(16) -.0175(15) .0290(14) -.0035(14) C46 .085(2) .095(2) .0731(17) -.0257(17) .0314(16) -.0007(17) C47 .093(2) .106(3) .0779(19) -.035(2) .0309(17) -.0059(19) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 . 1.723(2) y S1 C5 . 1.729(2) y C2 C3 . 1.364(3) ? C2 C2 7 1.455(4) ? C3 C4 . 1.419(3) ? C3 H3 . .9300 ? C4 C5 . 1.379(3) ? C4 C41 . 1.501(3) y C5 C6_a . 1.442(5) ? C5 C6_b . 1.557(13) ? S7_a C8_a . 1.703(7) y S7_a C6_a . 1.758(7) y C8_a C9_a . 1.333(8) ? C8_a H8_a . .9300 ? C9_a C10_a . 1.403(11) ? C9_a H9_a . .9300 ? C10_a C6_a . 1.383(10) ? C10_a H10_a . .9300 ? S7_b C8_b . 1.705(13) y S7_b C6_b . 1.758(12) y C8_b C9_b . 1.345(13) ? C8_b H8_b . .9300 ? C9_b C10_b . 1.447(13) ? C9_b H9_b . .9300 ? C10_b C6_b . 1.409(13) ? C10_b H10_b . .9300 ? C41 C42 . 1.520(3) ? C41 H41A . .9700 ? C41 H41B . .9700 ? C42 C43 . 1.517(3) ? C42 H42A . .9700 ? C42 H42B . .9700 ? C43 C44 . 1.506(3) ? C43 H43A . .9700 ? C43 H43B . .9700 ? C44 C45 . 1.507(4) ? C44 H44A . .9700 ? C44 H44B . .9700 ? C45 C46 . 1.505(4) ? C45 H45A . .9700 ? C45 H45B . .9700 ? C46 C47 . 1.517(4) ? C46 H46A . .9700 ? C46 H46B . .9700 ? C47 C48_a . 1.487(5) ? C47 C48_b . 1.490(8) ? C47 H47A_a . .9700 ? C47 H47B_a . .9700 ? C47 H47A_b . .9700 ? C47 H47B_b . .9700 ? C48_a C49_a . 1.526(6) ? C48_a H48A_a . .9700 ? C48_a H48B_a . .9700 ? C49_a C50_a . 1.531(8) ? C49_a H49A_a . .9700 ? C49_a H49B_a . .9700 ? C50_a H50A_a . .9600 ? C50_a H50B_a . .9600 ? C50_a H50C_a . .9600 ? C48_b C49_b . 1.521(10) ? C48_b H48A_b . .9700 ? C48_b H48B_b . .9700 ? C49_b C50_b . 1.616(10) ? C49_b H49A_b . .9700 ? C49_b H49B_b . .9700 ? C50_b H50A_b . .9600 ? C50_b H50B_b . .9600 ? C50_b H50C_b . .9600 ?