#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010674.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_2010674 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e62 _journal_page_last e62 _publ_section_title ; Dodecyl 2-nitrophenyl disulphide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Low, John Nicolson' 'Wardell, James L.' _chemical_formula_moiety 'C18 H29 N O2 S2' _chemical_formula_sum 'C18 H29 N O2 S2' _chemical_formula_weight 355.54 _symmetry_cell_setting monoclinic 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 34.497(7) _cell_length_b 7.796(2) _cell_length_c 7.503(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.12(3) _cell_angle_gamma 90.00 _cell_volume 2009.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 150.00(10) _exptl_crystal_density_diffrn 1.175 _diffrn_ambient_temperature 150.00(10) 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_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .35213(3) .25025(12) .36073(13) .0399(4) Uani d . 1 . . S S2 .33501(3) .49561(14) .29997(15) .0486(4) Uani d . 1 . . S C1 .40041(11) .2693(5) .4629(5) .0329(9) Uani d . 1 . . C C2 .42386(11) .1282(4) .5119(5) .0337(9) Uani d . 1 . . C N2 .41001(11) -.0454(4) .4774(5) .0471(10) Uani d . 1 . . N O21 .37634(9) -.0662(3) .4133(4) .0487(8) Uani d . 1 . . O O22 .43224(10) -.1645(4) .5108(6) .0956(14) Uani d . 1 . . O C3 .46132(12) .1437(5) .5930(5) .0378(10) Uani d . 1 . . C C4 .47690(11) .3013(5) .6288(5) .0386(10) Uani d . 1 . . C C5 .45451(12) .4459(5) .5844(5) .0390(10) Uani d . 1 . . C C6 .41702(11) .4310(5) .5021(5) .0363(10) Uani d . 1 . . C C7 .31782(12) .5715(5) .5102(5) .0499(12) Uani d . 1 . . C C8 .28194(12) .4854(5) .5614(6) .0484(12) Uani d . 1 . . C C9 .26980(12) .5515(6) .7359(6) .0546(13) Uani d . 1 . . C C10 .23242(13) .4705(6) .7960(6) .0621(14) Uani d . 1 . . C C11 .22145(14) .5338(6) .9766(6) .0631(14) Uani d . 1 . . C C12 .18329(14) .4626(7) 1.0310(7) .0707(15) Uani d . 1 . . C C13 .17285(14) .5258(7) 1.2155(7) .0725(16) Uani d . 1 . . C C14 .13423(16) .4617(8) 1.2636(7) .0862(18) Uani d . 1 . . C C15 .12373(16) .5269(8) 1.4497(7) .0924(19) Uani d . 1 . . C C16 .08466(17) .4673(10) 1.4975(8) .113(2) Uani d . 1 . . C C17 .0747(2) .5385(12) 1.6870(9) .146(3) Uani d . 1 . . C C18 .0356(2) .4906(17) 1.7686(14) .252(7) Uani d . 1 . . C H3 .4762 .0438 .6237 .045 Uiso calc R 1 . . H H4 .5027 .3125 .6833 .046 Uiso calc R 1 . . H H5 .4650 .5566 .6108 .047 Uiso calc R 1 . . H H6 .4024 .5317 .4719 .044 Uiso calc R 1 . . H H7A .3388 .5543 .6075 .060 Uiso calc R 1 . . H H7B .3128 .6963 .5001 .060 Uiso calc R 1 . . H H8A .2866 .3603 .5712 .058 Uiso calc R 1 . . H H8B .2606 .5044 .4663 .058 Uiso calc R 1 . . H H9A .2659 .6771 .7257 .066 Uiso calc R 1 . . H H9B .2913 .5311 .8301 .066 Uiso calc R 1 . . H H10A .2107 .4952 .7045 .075 Uiso calc R 1 . . H H10B .2358 .3445 .8018 .075 Uiso calc R 1 . . H H11A .2425 .5025 1.0693 .076 Uiso calc R 1 . . H H11B .2197 .6605 .9733 .076 Uiso calc R 1 . . H H12A .1848 .3358 1.0329 .085 Uiso calc R 1 . . H H12B .1621 .4955 .9396 .085 Uiso calc R 1 . . H H13A .1933 .4877 1.3080 .087 Uiso calc R 1 . . H H13B .1726 .6528 1.2158 .087 Uiso calc R 1 . . H H14A .1345 .3347 1.2641 .103 Uiso calc R 1 . . H H14B .1138 .4993 1.1708 .103 Uiso calc R 1 . . H H15A .1439 .4868 1.5426 .111 Uiso calc R 1 . . H H15B .1242 .6538 1.4501 .111 Uiso calc R 1 . . H H16A .0842 .3403 1.4997 .136 Uiso calc R 1 . . H H16B .0644 .5061 1.4044 .136 Uiso calc R 1 . . H H17A .0962 .5029 1.7753 .175 Uiso calc R 1 . . H H17B .0756 .6652 1.6802 .175 Uiso calc R 1 . . H H18A .0207 .5952 1.7862 .377 Uiso calc PR .50 . . H H18B .0415 .4330 1.8839 .377 Uiso calc PR .50 . . H H18C .0203 .4136 1.6865 .377 Uiso calc PR .50 . . H H18D .0343 .3660 1.7849 .377 Uiso calc PR .50 . . H H18E .0134 .5282 1.6871 .377 Uiso calc PR .50 . . H H18F .0347 .5476 1.8846 .377 Uiso calc PR .50 . . 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 .0477(6) .0291(6) .0400(7) -.0020(5) -.0113(5) -.0014(5) S2 .0605(8) .0365(7) .0447(7) .0062(5) -.0182(5) .0062(5) C1 .048(2) .025(2) .024(2) -.0025(18) -.0062(17) -.0002(17) C2 .046(2) .019(2) .035(2) .0015(17) -.0013(19) -.0005(17) N2 .055(2) .024(2) .060(3) -.0038(18) -.007(2) .0025(17) O21 .059(2) .0295(17) .055(2) -.0078(14) -.0092(16) -.0057(14) O22 .079(2) .0201(19) .178(4) .0082(18) -.043(2) .000(2) C3 .052(3) .025(2) .035(2) .0060(19) -.0053(19) .0023(18) C4 .044(2) .032(2) .037(2) .0003(19) -.0093(19) .0023(19) C5 .054(3) .028(2) .035(2) -.0064(19) .000(2) -.0051(18) C6 .047(2) .025(2) .035(2) .0020(18) -.0038(19) .0021(18) C7 .060(3) .029(2) .056(3) .012(2) -.021(2) -.009(2) C8 .049(3) .040(3) .053(3) .009(2) -.015(2) -.009(2) C9 .047(3) .044(3) .069(3) .007(2) -.018(2) -.009(2) C10 .051(3) .056(3) .075(4) .007(2) -.015(3) -.010(3) C11 .054(3) .071(4) .061(3) .008(3) -.015(2) -.014(3) C12 .050(3) .082(4) .077(4) .007(3) -.011(3) -.002(3) C13 .051(3) .099(4) .065(4) .006(3) -.008(3) -.010(3) C14 .060(4) .114(5) .081(4) .007(3) -.010(3) -.004(4) C15 .058(4) .137(6) .079(4) .006(4) -.011(3) .000(4) C16 .060(4) .182(7) .096(5) .006(4) -.003(4) .022(5) C17 .076(5) .265(11) .097(6) -.005(6) .010(4) .015(6) C18 .073(6) .387(19) .288(15) -.007(8) -.024(8) .109(12) 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 C1 . 1.776(4) no S1 S2 . 2.0414(15) no S2 C7 . 1.832(4) no C1 C2 . 1.395(5) no C1 C6 . 1.405(5) no C2 C3 . 1.384(5) no C2 N2 . 1.450(5) no N2 O22 . 1.216(4) no N2 O21 . 1.228(4) no C3 C4 . 1.358(5) no C4 C5 . 1.390(5) no C5 C6 . 1.387(5) no C7 C8 . 1.488(6) no C8 C9 . 1.501(6) no C9 C10 . 1.539(6) no C10 C11 . 1.521(6) no C11 C12 . 1.518(7) no C12 C13 . 1.542(6) no C13 C14 . 1.497(7) no C14 C15 . 1.559(7) no C15 C16 . 1.499(8) no C16 C17 . 1.593(8) no C17 C18 . 1.574(10) no