#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200184.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_2200184 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o214 _journal_page_last o215 _publ_section_title ; 2-[4-(Dimethylamino)phenyl]ethylene-1,1-dinitrile ; loop_ _publ_author_name 'Wang, Kezhi' 'Wang, Zheming' 'Yan, Chunhua' _chemical_formula_moiety 'C12 H11 N3' _chemical_formula_sum 'C12 H11 N3' _chemical_formula_iupac 'C12 H11 N3' _chemical_formula_weight 197.24 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 3.9972(4) _cell_length_b 14.0618(17) _cell_length_c 9.5477(11) _cell_angle_alpha 90.00 _cell_angle_beta 100.600(7) _cell_angle_gamma 90.00 _cell_volume 527.50(10) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.242 _diffrn_ambient_temperature 293(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 .2312(8) 1.14461(18) .1238(3) .0861(8) Uani d . 1 . . N N2 -.3504(6) 1.00734(18) -.2481(2) .0715(6) Uani d . 1 . . N N3 1.0065(6) .74834(14) .5228(2) .0541(5) Uani d . 1 . . N C1 .1540(7) 1.07409(19) .0677(3) .0585(6) Uani d . 1 . . C C2 -.1712(6) .9990(2) -.1409(2) .0555(6) Uani d . 1 . . C C3 .0522(6) .98748(18) -.0064(2) .0501(5) Uani d . 1 . . C C4 .1575(6) .89822(16) .0384(2) .0509(6) Uani d . 1 . . C H1 .0698 .8500 -.0244 .061 Uiso calc R 1 . . H C5 .3772(5) .86581(16) .1637(2) .0468(5) Uani d . 1 . . C C6 .5169(6) .92172(16) .2819(2) .0516(6) Uani d . 1 . . C H2 .4672 .9864 .2805 .062 Uiso calc R 1 . . H C7 .7234(6) .88429(16) .3989(2) .0531(6) Uani d . 1 . . C H3 .8101 .9237 .4752 .064 Uiso calc R 1 . . H C8 .8072(6) .78659(17) .4056(2) .0465(5) Uani d . 1 . . C C9 .6698(6) .72954(17) .2876(2) .0526(6) Uani d . 1 . . C H4 .7215 .6650 .2884 .063 Uiso calc R 1 . . H C10 .4616(6) .76806(16) .1721(2) .0528(6) Uani d . 1 . . C H5 .3721 .7286 .0962 .063 Uiso calc R 1 . . H C11 1.1555(7) .8063(2) .6437(3) .0666(7) Uani d . 1 . . C H6 1.2570 .8619 .6107 .100 Uiso calc R 1 . . H H7 1.3267 .7704 .7052 .100 Uiso calc R 1 . . H H8 .9815 .8251 .6952 .100 Uiso calc R 1 . . H C12 1.0824(8) .64759(18) .5319(3) .0653(7) Uani d . 1 . . C H9 .8743 .6122 .5238 .098 Uiso calc R 1 . . H H10 1.2254 .6339 .6219 .098 Uiso calc R 1 . . H H11 1.1977 .6298 .4561 .098 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 N1 .1135(18) .0610(13) .0735(13) -.0019(12) -.0106(12) -.0039(11) N2 .0840(12) .0614(11) .0591(10) .0070(10) -.0079(9) .0034(9) N3 .0599(9) .0510(10) .0479(9) .0065(7) .0031(7) .0007(7) C1 .0678(12) .0528(13) .0503(11) .0006(9) .0035(9) .0041(9) C2 .0625(11) .0503(11) .0512(11) .0003(9) .0092(8) .0006(9) C3 .0516(9) .0534(11) .0431(9) -.0024(8) .0068(7) .0000(8) C4 .0532(10) .0517(10) .0457(11) -.0034(8) .0085(8) -.0014(8) C5 .0500(9) .0453(10) .0443(10) -.0033(8) .0095(8) -.0017(8) C6 .0632(12) .0388(10) .0493(11) .0007(8) .0052(9) -.0006(8) C7 .0647(12) .0434(10) .0464(11) -.0041(8) .0023(8) -.0065(8) C8 .0488(9) .0470(9) .0435(10) -.0010(7) .0113(7) .0015(7) C9 .0604(11) .0407(10) .0551(11) .0000(8) .0077(8) -.0040(8) C10 .0613(11) .0468(11) .0477(10) -.0047(8) .0052(8) -.0073(8) C11 .0699(13) .0690(16) .0529(12) .0029(10) -.0067(10) -.0019(9) C12 .0726(13) .0547(13) .0638(13) .0145(10) .0056(11) .0061(10) 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 C1 . 1.142(4) ? N2 C2 . 1.143(3) ? N3 C8 . 1.359(3) ? N3 C12 . 1.448(3) ? N3 C11 . 1.449(3) ? C1 C3 . 1.429(4) ? C2 C3 . 1.432(3) ? C3 C4 . 1.367(3) ? C4 C5 . 1.423(3) ? C5 C6 . 1.404(3) ? C5 C10 . 1.414(3) ? C6 C7 . 1.366(3) ? C7 C8 . 1.413(3) ? C8 C9 . 1.410(3) ? C9 C10 . 1.366(3) ?