#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200122.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_2200122 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o118 _journal_page_last o119 _publ_section_title ; 2-(7-Isopropyl-2-methylcyclohepta[b]thiophen-8-ylidene)propanedinitrile ; _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 'Mori, Akira' 'Kubo, Kanji' ' Yin, Bing Zhu' ' Takeshita, Hitoshi' _chemical_formula_moiety 'C16 H14 N2 S' _chemical_formula_sum 'C16 H14 N2 S' _chemical_formula_iupac 'C16 H14 N2 S' _chemical_formula_weight 266.35 _chemical_melting_point '107--108' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 17.174(5) _cell_length_b 7.380(5) _cell_length_c 11.393(5) _cell_angle_alpha 90.00 _cell_angle_beta 100.647(5) _cell_angle_gamma 90.00 _cell_volume 1419.1(12) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.247 _diffrn_ambient_temperature 296(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 S1 .54532(5) .19535(14) .38292(8) .0499(3) Uani d . 1 . . S N1 .44857(17) .4131(4) .1162(3) .0595(9) Uani d . 1 . . N N2 .56520(17) .0975(4) -.1129(3) .0531(8) Uani d . 1 . . N C1 .62781(16) .1698(4) .1956(3) .0339(7) Uani d . 1 . . C C2 .62663(18) .2272(4) .3161(3) .0372(8) Uani d . 1 . . C C3 .68670(19) .3169(4) .3920(3) .0429(8) Uani d . 1 . . C C4 .7619(2) .3647(5) .3615(3) .0556(10) Uani d . 1 . . C H4 .7886 .4624 .4021 .067 Uiso calc R 1 . . H C5 .7970(2) .2827(5) .2808(4) .0580(10) Uani d . 1 . . C H5 .8433 .3353 .2653 .070 Uiso calc R 1 . . H C6 .77017(19) .1209(5) .2156(3) .0466(9) Uani d . 1 . . C H6 .8101 .0499 .1945 .056 Uiso calc R 1 . . H C7 .69612(18) .0557(5) .1802(3) .0397(8) Uani d . 1 . . C C8 .56826(17) .2091(4) .1019(3) .0336(7) Uani d . 1 . . C C9 .50189(19) .3232(5) .1128(3) .0408(8) Uani d . 1 . . C C10 .56775(17) .1473(4) -.0182(3) .0377(8) Uani d . 1 . . C C11 .5902(2) .3035(5) .5113(3) .0510(9) Uani d . 1 . . C C12 .6629(2) .3626(5) .5015(3) .0537(10) Uani d . 1 . . C H12 .6950 .4281 .5614 .064 Uiso calc R 1 . . H C13 .5474(3) .3181(6) .6143(3) .0746(13) Uani d . 1 . . C H13A .4963 .2620 .5933 .112 Uiso calc R 1 . . H H13B .5410 .4435 .6327 .112 Uiso calc R 1 . . H H13C .5775 .2581 .6827 .112 Uiso calc R 1 . . H C14 .6780(2) -.1343(5) .1325(3) .0519(10) Uani d . 1 . . C H14 .6393 -.1243 .0580 .062 Uiso calc R 1 . . H C15 .6399(2) -.2411(5) .2199(4) .0700(12) Uani d . 1 . . C H15A .6279 -.3612 .1895 .105 Uiso calc R 1 . . H H15B .5918 -.1821 .2305 .105 Uiso calc R 1 . . H H15C .6756 -.2480 .2953 .105 Uiso calc R 1 . . H C16 .7498(3) -.2352(6) .1047(4) .0858(14) Uani d . 1 . . C H16A .7729 -.1667 .0482 .129 Uiso calc R 1 . . H H16B .7335 -.3517 .0714 .129 Uiso calc R 1 . . H H16C .7881 -.2507 .1768 .129 Uiso calc R 1 . . 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 .0486(5) .0622(6) .0414(5) -.0025(5) .0148(4) -.0051(5) N1 .0468(18) .067(2) .066(2) .0139(17) .0140(16) -.0020(18) N2 .059(2) .065(2) .0351(17) -.0014(16) .0070(14) .0021(16) C1 .0281(16) .0355(18) .0383(17) -.0053(14) .0066(14) .0011(15) C2 .0386(18) .0382(18) .0345(17) .0034(15) .0059(14) .0000(15) C3 .0451(19) .041(2) .0395(18) .0013(17) -.0013(15) .0010(17) C4 .047(2) .049(2) .063(3) -.0168(19) -.0068(19) .0000(19) C5 .034(2) .069(3) .070(3) -.009(2) .0083(19) .007(2) C6 .038(2) .055(2) .047(2) .0081(17) .0102(16) .0075(18) C7 .0332(18) .052(2) .0341(18) .0040(17) .0058(15) .0033(16) C8 .0284(16) .0376(18) .0355(17) -.0024(15) .0076(13) -.0012(15) C9 .0363(19) .045(2) .0404(18) .0005(17) .0060(15) -.0024(17) C10 .0299(17) .042(2) .039(2) .0012(15) .0003(15) .0062(16) C11 .066(2) .051(2) .0363(19) .010(2) .0099(17) -.0021(18) C12 .070(3) .047(2) .038(2) .005(2) -.0076(18) -.0050(17) C13 .103(3) .084(3) .042(2) .010(3) .028(2) -.003(2) C14 .053(2) .053(2) .047(2) .0159(19) -.0002(18) -.0060(18) C15 .064(3) .044(2) .102(3) -.003(2) .013(3) -.001(2) C16 .096(4) .071(3) .098(3) .030(3) .038(3) -.016(3) 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 C11 . 1.719(4) yes S1 C2 . 1.725(3) yes N1 C9 . 1.137(4) yes N2 C10 . 1.133(4) yes C1 C8 . 1.366(4) yes C1 C2 . 1.441(4) yes C1 C7 . 1.480(4) yes C2 C3 . 1.386(4) yes C3 C12 . 1.422(5) yes C3 C4 . 1.442(5) yes C4 C5 . 1.334(5) yes C4 H4 . .930 ? C5 C6 . 1.436(5) yes C5 H5 . .930 ? C6 C7 . 1.350(4) yes C6 H6 . .930 ? C7 C14 . 1.515(5) ? C8 C10 . 1.441(4) yes C8 C9 . 1.441(5) yes C11 C12 . 1.346(5) yes C11 C13 . 1.499(5) ? C12 H12 . .930 ? C13 H13A . .960 ? C13 H13B . .960 ? C13 H13C . .960 ? C14 C15 . 1.512(5) ? C14 C16 . 1.522(5) ? C14 H14 . .980 ? C15 H15A . .960 ? C15 H15B . .960 ? C15 H15C . .960 ? C16 H16A . .960 ? C16 H16B . .960 ? C16 H16C . .960 ? _cod_database_code 2200122