data_2010560 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 72 _journal_page_last 73 _publ_section_title ; Di-9-anthryl disulfide ; loop_ _publ_author_name 'Kansikas, Jarno' 'Sipil\"a, Kaija ' _chemical_formula_sum 'C28 H18 S2' _chemical_formula_weight 418.54 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.8330(18) _cell_length_b 16.833(3) _cell_length_c 14.335(3) _cell_angle_alpha 90.00 _cell_angle_beta 102.65(3) _cell_angle_gamma 90.00 _cell_volume 2079.7(7) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.337 _diffrn_ambient_temperature 193(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_assembly _atom_site_disorder_group _atom_site_type_symbol S .12074(7) .21656(4) .79039(4) .0255(2) Uani d . 1 . . S S' -.11167(7) .21376(4) .71312(4) .0242(2) Uani d . 1 . . S C1 -.0030(3) .20217(17) .97654(19) .0294(6) Uani d . 1 . . C H1B -.0048 .1598 .9325 .035 Uiso calc R 1 . . H C1' -.2476(3) .37626(17) .7513(2) .0322(6) Uani d . 1 . . C H1'A -.2361 .3331 .7950 .039 Uiso calc R 1 . . H C2 -.0608(3) .19021(19) 1.0571(2) .0356(7) Uani d . 1 . . C H2A -.1045 .1402 1.0673 .043 Uiso calc R 1 . . H C2' -.3172(4) .44357(18) .7719(2) .0430(8) Uani d . 1 . . C H2'A -.3524 .4470 .8298 .052 Uiso calc R 1 . . H C3 -.0557(3) .2512(2) 1.12457(19) .0375(7) Uani d . 1 . . C H3A -.0950 .2421 1.1802 .045 Uiso calc R 1 . . H C3' -.3382(4) .50876(19) .7086(3) .0545(9) Uani d . 1 . . C H3'A -.3903 .5551 .7227 .065 Uiso calc R 1 . . H C4 .0047(3) .32269(19) 1.11068(19) .0372(7) Uani d . 1 . . C H4A .0078 .3633 1.1571 .045 Uiso calc R 1 . . H C4' -.2832(4) .50474(18) .6269(3) .0495(9) Uani d . 1 . . C H4'A -.2949 .5494 .5854 .059 Uiso calc R 1 . . H C4a .0647(3) .33873(17) 1.02663(18) .0282(6) Uani d . 1 . . C C4a' -.2085(3) .43510(16) .6024(2) .0327(6) Uani d . 1 . . C C5 .2418(4) .50554(19) .9131(2) .0479(8) Uani d . 1 . . C H5A .2495 .5453 .9610 .057 Uiso calc R 1 . . H C5' -.0154(3) .3605(2) .40949(19) .0390(7) Uani d . 1 . . C H5'A -.0239 .4058 .3692 .047 Uiso calc R 1 . . H C6 .2888(4) .5222(2) .8307(3) .0527(9) Uani d . 1 . . C H6A .3299 .5730 .8216 .063 Uiso calc R 1 . . H C6' .0558(4) .2937(2) .3864(2) .0449(9) Uani d . 1 . . C H6'A .0983 .2931 .3310 .054 Uiso calc R 1 . . H C7 .2763(4) .4639(2) .7596(2) .0449(8) Uani d . 1 . . C H7B .3061 .4765 .7016 .054 Uiso calc R 1 . . H C7' .0664(4) .2262(2) .4441(2) .0414(8) Uani d . 1 . . C H7'A .1155 .1800 .4269 .050 Uiso calc R 1 . . H C8 .2226(3) .38992(18) .7717(2) .0326(7) Uani d . 1 . . C H8A .2174 .3515 .7226 .039 Uiso calc R 1 . . H C8' .0071(3) .22521(17) .52546(19) .0313(6) Uani d . 1 . . C H8'A .0138 .1781 .5627 .038 Uiso calc R 1 . . H C8a .1732(3) .36869(15) .85780(18) .0260(6) Uani d . 1 . . C C8a' -.0642(3) .29458(16) .55398(18) .0251(6) Uani d . 1 . . C C9 .1176(3) .29335(15) .87491(17) .0226(6) Uani d . 1 . . C C9' -.1232(3) .29842(15) .63869(17) .0223(6) Uani d . 1 . . C C9a .0592(3) .27687(15) .95834(17) .0246(6) Uani d . 1 . . C C9a' -.1905(3) .36803(15) .66540(18) .0248(6) Uani d . 1 . . C C10 .1261(4) .41235(17) 1.01151(19) .0354(7) Uani d . 1 . . C H10B .1312 .4526 1.0585 .042 Uiso calc R 1 . . H C10' -.1503(3) .43059(18) .5188(2) .0372(7) Uani d . 1 . . C H10A -.1610 .4754 .4776 .045 Uiso calc R 1 . . H C10a .1811(3) .42893(17) .92848(19) .0319(6) Uani d . 1 . . C C10a' -.0781(3) .36310(17) .49451(18) .0301(6) Uani d . 1 . . C 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 S .0330(4) .0297(4) .0149(4) .0071(3) .0074(3) -.0009(2) S' .0343(4) .0246(4) .0141(4) -.0025(2) .0063(3) .0021(2) C1 .0342(15) .0349(15) .0191(13) -.0021(12) .0057(11) .0008(11) C1' .0386(15) .0350(15) .0250(14) -.0004(12) .0112(12) -.0026(12) C2 .0375(16) .0478(17) .0215(14) -.0086(13) .0064(12) .0075(13) C2' .0481(18) .0421(17) .0440(18) .0004(15) .0212(15) -.0132(14) C3 .0385(16) .060(2) .0174(13) -.0010(14) .0127(12) .0060(13) C3' .064(2) .0321(17) .077(3) .0065(16) .037(2) -.0055(17) C4 .0453(18) .0525(19) .0164(14) .0026(14) .0125(12) -.0050(13) C4' .054(2) .0303(16) .071(2) .0065(14) .0274(18) .0117(16) C4a .0318(14) .0391(15) .0140(12) .0022(12) .0055(10) -.0007(11) C4a' .0331(15) .0285(14) .0375(16) -.0027(12) .0101(12) .0049(12) C5 .067(2) .0340(17) .0429(18) -.0125(15) .0122(16) -.0033(14) C5' .0370(16) .063(2) .0178(13) -.0056(15) .0088(12) .0129(14) C6 .064(2) .0410(18) .055(2) -.0152(17) .0177(17) .0087(17) C6' .0400(18) .083(3) .0147(14) -.0065(17) .0118(13) -.0013(15) C7 .0468(19) .053(2) .0385(17) -.0057(15) .0172(14) .0102(15) C7' .0458(18) .060(2) .0215(15) -.0003(15) .0134(13) -.0120(14) C8 .0349(15) .0401(16) .0255(14) .0005(12) .0126(11) .0039(12) C8' .0370(16) .0394(16) .0185(14) -.0004(12) .0079(12) -.0030(11) C8a .0289(13) .0289(14) .0205(13) .0038(11) .0061(10) .0035(11) C8a' .0239(14) .0377(15) .0136(12) -.0026(11) .0041(10) -.0002(11) C9 .0254(13) .0307(14) .0120(12) .0028(10) .0048(10) -.0012(10) C9' .0277(13) .0252(13) .0129(12) -.0022(10) .0023(10) .0035(10) C9a .0272(14) .0333(14) .0121(12) .0022(11) .0016(10) .0023(10) C9a' .0266(13) .0269(13) .0215(13) -.0035(11) .0065(10) -.0011(11) C10 .0509(18) .0345(15) .0207(14) .0005(13) .0076(12) -.0071(12) C10' .0373(16) .0395(16) .0367(17) -.0002(13) .0123(13) .0182(13) C10a .0363(15) .0316(14) .0274(14) -.0003(12) .0062(12) .0015(12) C10a' .0279(14) .0428(16) .0191(13) -.0054(12) .0040(10) .0073(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 S S' . 2.1089(12) Y S C9 . 1.776(3) Y S' C9' . 1.770(2) Y C1 C2 . 1.376(4) ? C1' C2' . 1.352(4) ? C1 C9a . 1.419(4) ? C1' C9a' . 1.436(4) ? C2 C3 . 1.404(4) ? C2' C3' . 1.410(5) ? C3 C4 . 1.348(5) ? C3' C4' . 1.364(5) ? C4 C4a . 1.444(4) ? C4' C4a' . 1.426(4) ? C4a C9a . 1.423(4) Y C4a' C9a' . 1.433(4) Y C4a C10 . 1.389(4) Y C4a' C10' . 1.406(4) Y C5 C6 . 1.364(5) ? C5 C10a . 1.432(4) ? C5' C6' . 1.364(5) ? C5' C10a' . 1.446(4) ? C6 C7 . 1.401(5) ? C6' C7' . 1.395(5) ? C7 C8 . 1.358(4) ? C7' C8' . 1.379(4) ? C8 C8a . 1.441(4) ? C8' C8a' . 1.429(4) ? C8a C9 . 1.401(4) Y C8a' C9' . 1.423(4) Y C8a C10a . 1.424(4) Y C8a' C10a' . 1.424(4) Y C9 C9a . 1.429(3) Y C9' C9a' . 1.405(4) Y C10 C10a . 1.408(4) Y C10' C10a' . 1.385(4) Y