#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200881.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_2200881 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o151 _journal_page_last o153 _publ_section_title ; 2,3-Dicyano-N-(diphenylmethylene)benzenamine ; loop_ _publ_author_name 'J. Z. Tian' 'Anwar Usman' 'Ibrahim Abdul Razak' 'Hoong-Kun Fun' 'Suchada Chantrapromma' 'Yan Zhang' 'Jian-Hua Xu' _chemical_formula_moiety 'C21 H13 N3' _chemical_formula_sum 'C21 H13 N3' _chemical_formula_iupac 'C21 H13 N3' _chemical_formula_weight 307.34 _chemical_melting_point 415 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' 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 15.3572(2) _cell_length_b 8.0212(2) _cell_length_c 26.7363(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.6480(10) _cell_angle_gamma 90.00 _cell_volume 3292.10(10) _cell_formula_units_Z 8 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.240 _diffrn_ambient_temperature 183(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 .22150(9) .84975(19) .10963(6) .0279(4) Uani d . 1 . . N N2 .19821(13) .4134(2) .08851(7) .0509(5) Uani d . 1 . . N N3 .08426(13) .3948(2) -.04913(7) .0522(5) Uani d . 1 . . N C1 .15900(11) .6853(2) .04099(6) .0239(4) Uani d . 1 . . C C2 .11877(11) .6775(2) -.00667(7) .0270(4) Uani d . 1 . . C C3 .09587(13) .8221(3) -.03202(8) .0336(5) Uani d . 1 . . C C4 .11367(13) .9748(3) -.00990(8) .0352(5) Uani d . 1 . . C C5 .15260(12) .9842(3) .03692(8) .0307(5) Uani d . 1 . . C C6 .17479(11) .8396(2) .06354(7) .0248(4) Uani d . 1 . . C C7 .18770(11) .9144(2) .14858(7) .0239(4) Uani d . 1 . . C C8 .09427(11) .9638(2) .15342(6) .0238(4) Uani d . 1 . . C C9 .02584(11) .8638(2) .13568(7) .0267(4) Uani d . 1 . . C C10 -.05977(12) .9171(3) .14011(7) .0316(5) Uani d . 1 . . C C11 -.07742(13) 1.0700(3) .16165(7) .0343(5) Uani d . 1 . . C C12 -.00998(13) 1.1678(3) .17970(8) .0383(5) Uani d . 1 . . C C13 .07541(13) 1.1147(2) .17596(8) .0335(5) Uani d . 1 . . C C14 .24825(11) .9502(2) .19195(7) .0237(4) Uani d . 1 . . C C15 .33116(11) 1.0126(2) .18295(7) .0276(4) Uani d . 1 . . C C16 .38705(12) 1.0514(3) .22294(8) .0328(5) Uani d . 1 . . C C17 .36235(13) 1.0232(3) .27153(8) .0336(5) Uani d . 1 . . C C18 .28037(13) .9594(2) .28057(8) .0324(5) Uani d . 1 . . C C19 .22273(12) .9268(2) .24103(7) .0288(4) Uani d . 1 . . C C20 .18153(13) .5345(2) .06764(7) .0318(5) Uani d . 1 . . C C21 .10048(13) .5187(3) -.02987(7) .0340(5) Uani d . 1 . . C H9 .0388(11) .753(3) .1199(7) .036(5) Uiso d . 1 . . H H12 -.0211(12) 1.270(3) .1980(8) .050(6) Uiso d . 1 . . H H16 .4446(13) 1.096(2) .2162(7) .034(5) Uiso d . 1 . . H H5 .1656(12) 1.090(2) .0511(7) .035(5) Uiso d . 1 . . H H3 .0686(12) .815(2) -.0653(8) .041(6) Uiso d . 1 . . H H11 -.1394(13) 1.108(3) .1646(7) .045(6) Uiso d . 1 . . H H19 .1622(13) .880(3) .2479(8) .045(6) Uiso d . 1 . . H H10 -.1055(14) .843(3) .1265(8) .050(6) Uiso d . 1 . . H H13 .1243(13) 1.186(2) .1899(7) .045(6) Uiso d . 1 . . H H4 .0990(12) 1.073(3) -.0271(8) .038(6) Uiso d . 1 . . H H18 .2633(12) .943(3) .3170(8) .046(6) Uiso d . 1 . . H H17 .4025(12) 1.047(2) .3004(8) .039(6) Uiso d . 1 . . H H15 .3464(12) 1.032(2) .1471(8) .043(6) Uiso d . 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 N1 .0306(8) .0281(9) .0246(9) .0020(6) -.0041(7) -.0077(7) N2 .0834(15) .0359(11) .0328(11) .0039(10) -.0085(10) .0035(9) N3 .0747(14) .0420(12) .0396(11) -.0150(10) -.0049(10) -.0130(9) C1 .0262(9) .0251(10) .0203(9) -.0009(7) .0016(7) -.0023(7) C2 .0324(10) .0289(11) .0199(10) -.0040(8) .0006(8) -.0044(8) C3 .0419(11) .0365(12) .0221(11) -.0020(9) -.0049(9) .0009(9) C4 .0447(12) .0305(12) .0303(12) .0032(9) -.0027(9) .0042(9) C5 .0366(11) .0241(11) .0315(11) .0001(8) -.0004(9) -.0046(9) C6 .0237(9) .0292(10) .0215(10) .0008(7) .0019(7) -.0059(8) C7 .0301(9) .0182(9) .0232(10) .0001(7) -.0022(8) -.0030(7) C8 .0267(9) .0253(10) .0194(9) -.0010(7) -.0014(7) -.0021(7) C9 .0297(10) .0283(11) .0220(10) -.0029(8) -.0009(8) -.0012(8) C10 .0289(10) .0387(12) .0270(11) -.0069(8) -.0011(8) .0023(9) C11 .0287(10) .0440(13) .0304(11) .0054(9) .0033(9) .0041(9) C12 .0386(11) .0346(13) .0418(13) .0086(9) .0006(10) -.0106(10) C13 .0314(10) .0293(11) .0394(12) .0017(8) -.0031(9) -.0126(9) C14 .0263(9) .0211(10) .0236(10) .0023(7) -.0022(8) -.0044(7) C15 .0237(9) .0321(11) .0269(11) .0041(7) -.0004(8) -.0041(8) C16 .0233(10) .0371(12) .0377(12) .0031(8) -.0052(9) -.0076(9) C17 .0317(11) .0368(12) .0314(12) .0084(8) -.0146(9) -.0078(9) C18 .0381(11) .0354(12) .0233(11) .0075(9) -.0044(9) -.0012(9) C19 .0310(10) .0300(11) .0253(11) -.0016(8) -.0020(8) -.0009(8) C20 .0438(11) .0307(12) .0206(10) -.0016(9) -.0007(9) -.0075(9) C21 .0445(12) .0360(12) .0214(10) -.0060(9) -.0023(9) -.0023(9) 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 N1 C7 . 1.286(2) yes N1 C6 . 1.410(2) yes N2 C20 . 1.146(2) ? N3 C21 . 1.143(2) ? C1 C6 . 1.395(2) ? C1 C2 . 1.401(2) ? C1 C20 . 1.441(3) ? C2 C3 . 1.384(3) ? C2 C21 . 1.441(3) ? C3 C4 . 1.384(3) ? C3 H3 . .97(2) ? C4 C5 . 1.374(3) ? C4 H4 . .94(2) ? C5 C6 . 1.398(3) ? C5 H5 . .947(19) ? C7 C14 . 1.493(2) yes C7 C8 . 1.498(2) yes C8 C13 . 1.387(3) ? C8 C9 . 1.394(2) ? C9 C10 . 1.391(3) ? C9 H9 . 1.01(2) ? C10 C11 . 1.385(3) ? C10 H10 . .98(2) ? C11 C12 . 1.376(3) ? C11 H11 . 1.00(2) ? C12 C13 . 1.385(3) ? C12 H12 . .97(2) ? C13 H13 . 1.01(2) ? C14 C19 . 1.393(2) ? C14 C15 . 1.395(2) ? C15 C16 . 1.387(3) ? C15 H15 . 1.01(2) ? C16 C17 . 1.382(3) ? C16 H16 . .975(19) ? C17 C18 . 1.387(3) ? C17 H17 . .99(2) ? C18 C19 . 1.384(3) ? C18 H18 . 1.02(2) ? C19 H19 . 1.02(2) ?