#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012481.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_2012481 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o72 _journal_page_last o75 _publ_section_title ; Three polar derivatives of N-ethylcarbazole: materials for optical applications ; _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 'Nesterov, Vladimir N.' 'Montoya, Nicole G.' 'Antipin, Mikhail Yu.' 'Sanghadasa, Mohan' 'Clark, Ronald D.' 'Timofeeva, Tatiana V.' _chemical_formula_moiety 'C18 H13 N3' _chemical_formula_sum 'C18 H13 N3' _chemical_formula_weight 271.31 _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 12.731(3) _cell_length_b 4.2160(8) _cell_length_c 26.640(5) _cell_angle_alpha 90 _cell_angle_beta 96.87(3) _cell_angle_gamma 90 _cell_volume 1419.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.269 _diffrn_ambient_temperature 298(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 N1 .24263(18) .2665(6) .12782(9) .0432(7) Uani d . 1 . . N N2 .7266(3) .2384(9) .01848(13) .0812(11) Uani d . 1 . . N N3 .9166(2) -.3603(10) .12600(12) .0877(12) Uani d . 1 . . N C1 .4002(2) .2588(8) .08033(12) .0487(9) Uani d . 1 . . C H1A .3686 .3770 .0521 .058 Uiso calc R 1 . . H C2 .5028(2) .1540(8) .08266(11) .0502(9) Uani d . 1 . . C H2A .5425 .2047 .0557 .060 Uiso calc R 1 . . H C3 .5512(2) -.0260(8) .12358(11) .0447(8) Uani d . 1 . . C C4 .4921(2) -.1046(8) .16329(11) .0452(9) Uani d . 1 . . C H4A .5230 -.2311 .1907 .054 Uiso calc R 1 . . H C5 .3892(2) .0020(8) .16249(10) .0418(8) Uani d . 1 . . C C6 .3086(2) -.0295(8) .19616(11) .0416(8) Uani d . 1 . . C C7 .3045(2) -.1738(8) .24234(12) .0497(9) Uani d . 1 . . C H7A .3637 -.2884 .2581 .060 Uiso calc R 1 . . H C8 .2135(3) -.1496(9) .26530(12) .0559(9) Uani d . 1 . . C H8A .2103 -.2450 .2974 .067 Uiso calc R 1 . . H C9 .1260(3) .0143(9) .24167(13) .0565(10) Uani d . 1 . . C H9A .0635 .0243 .2579 .068 Uiso calc R 1 . . H C10 .1272(2) .1612(8) .19584(12) .0495(9) Uani d . 1 . . C H10A .0674 .2727 .1800 .059 Uiso calc R 1 . . H C11 .2202(2) .1390(8) .17366(11) .0416(8) Uani d . 1 . . C C12 .1706(2) .4617(9) .09390(12) .0533(9) Uani d . 1 . . C H12A .2127 .6077 .0751 .064 Uiso calc R 1 . . H H12B .1269 .5921 .1143 .064 Uiso calc R 1 . . H C13 .0992(3) .2686(10) .05679(13) .0719(12) Uani d . 1 . . C H13A .0530 .4105 .0349 .108 Uiso calc R 1 . . H H13B .0559 .1276 .0751 .108 Uiso calc R 1 . . H H13C .1420 .1416 .0361 .108 Uiso calc R 1 . . H C14 .3439(2) .1862(8) .12072(11) .0415(8) Uani d . 1 . . C C15 .6578(2) -.1410(8) .12851(12) .0513(9) Uani d . 1 . . C H15A .6763 -.2702 .1574 .062 Uiso calc R 1 . . H C16 .7369(2) -.0986(8) .09939(11) .0466(9) Uani d . 1 . . C C17 .7297(2) .0886(10) .05432(14) .0563(10) Uani d . 1 . . C C18 .8373(3) -.2418(10) .11382(13) .0595(10) 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 N1 .0349(14) .0495(18) .0444(15) .0088(13) .0006(11) .0012(14) N2 .076(2) .101(3) .069(2) .019(2) .0201(18) .015(2) N3 .0536(19) .124(3) .088(2) .028(2) .0153(17) .017(2) C1 .0421(19) .059(2) .0440(18) .0069(17) .0025(14) .0087(18) C2 .0402(18) .063(2) .0472(19) .0058(19) .0053(14) .0010(19) C3 .0355(17) .052(2) .0460(18) .0026(17) .0033(14) -.0014(17) C4 .0433(19) .048(2) .0413(18) .0024(17) -.0054(14) .0005(16) C5 .0359(17) .045(2) .0429(18) .0005(16) -.0008(13) -.0013(17) C6 .0392(18) .045(2) .0390(17) .0020(16) -.0007(14) -.0013(16) C7 .050(2) .049(2) .049(2) .0031(18) .0030(15) .0026(18) C8 .056(2) .066(3) .0459(19) -.004(2) .0076(16) .0047(19) C9 .047(2) .068(3) .057(2) -.006(2) .0145(16) -.007(2) C10 .0415(18) .053(2) .054(2) .0055(17) .0042(15) -.0012(18) C11 .0400(17) .045(2) .0394(18) .0051(16) .0040(14) -.0034(16) C12 .0494(19) .057(2) .0526(19) .0165(19) .0040(15) .0107(19) C13 .068(2) .078(3) .064(2) .025(2) -.0192(19) -.001(2) C14 .0347(17) .045(2) .0439(18) .0042(16) -.0014(13) -.0045(16) C15 .0411(18) .063(2) .0493(19) .0054(18) .0018(15) -.0008(18) C16 .0395(18) .055(2) .0452(19) .0041(17) .0038(14) -.0072(18) C17 .044(2) .072(3) .054(2) .0055(19) .0118(17) -.002(2) C18 .043(2) .078(3) .059(2) .010(2) .0114(17) .007(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C11 . . 1.395(4) no N1 C12 . . 1.461(4) no N1 C14 . . 1.368(3) no N2 C17 . . 1.142(4) yes N3 C18 . . 1.138(4) yes C1 C2 . . 1.372(4) no C1 C14 . . 1.396(4) no C1 H1A . . .9500 no C2 C3 . . 1.408(4) no C2 H2A . . .9500 no C3 C4 . . 1.409(4) no C3 C15 . . 1.432(4) yes C4 C5 . . 1.383(4) no C4 H4A . . .9500 no C5 C14 . . 1.421(4) no C5 C6 . . 1.448(4) no C6 C7 . . 1.379(4) no C6 C11 . . 1.403(4) no C7 C8 . . 1.377(4) no C7 H7A . . .9500 no C8 C9 . . 1.396(4) no C8 H8A . . .9500 no C9 C10 . . 1.371(4) no C9 H9A . . .9500 no C10 C11 . . 1.387(4) no C10 H10A . . .9500 no C12 C13 . . 1.501(4) no C12 H12A . . .9900 no C12 H12B . . .9900 no C13 H13A . . .9800 no C13 H13B . . .9800 no C13 H13C . . .9800 no C15 C16 . . 1.355(4) yes C15 H15A . . .9500 no C16 C18 . . 1.424(5) yes C16 C17 . . 1.431(5) yes _cod_database_code 2012481