#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012761.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_2012761 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first o351 _journal_page_last o352 _publ_section_title ; The effect of molecular planarity on crystal non-centrosymmetry in benzylidene--aniline derivatives ; _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' _[local]_cod_cif_authors_sg_Hall -p_2ybc loop_ _publ_author_name 'Zhang, De-Chun' _chemical_name_common 'N-(2-methoxyphenyl)-4-nitrophenylimine' _chemical_formula_moiety 'C14 H12 N2 O3' _chemical_formula_sum 'C14 H12 N2 O3' _chemical_formula_iupac 'C14 H12 N2 O3' _chemical_formula_weight 256.26 _chemical_melting_point 430 _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 7.2703(6) _cell_length_b 7.2963(8) _cell_length_c 24.086(3) _cell_angle_alpha 90 _cell_angle_beta 94.517(8) _cell_angle_gamma 90 _cell_volume 1273.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.336 _exptl_crystal_density_meas 1.330 _diffrn_ambient_temperature 295(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 O1 0.14736(15) 0.40162(15) 0.21935(4) 0.0636(3) Uani d . 1 . . O O2 -0.22348(18) 1.44504(18) 0.01444(6) 0.0866(4) Uani d . 1 . . O O3 -0.41247(19) 1.22499(18) -0.00185(7) 0.0964(5) Uani d . 1 . . O N1 0.21159(17) 0.62637(16) 0.13563(5) 0.0497(3) Uani d . 1 . . N N2 -0.2667(2) 1.2858(2) 0.01814(6) 0.0613(4) Uani d . 1 . . N C1 0.3174(2) 0.38716(19) 0.19999(6) 0.0499(4) Uani d . 1 . . C C2 0.4523(3) 0.2662(2) 0.22012(7) 0.0650(5) Uani d . 1 . . C H2 0.4280 0.1839 0.2481 0.078 Uiso calc R 1 . . H C3 0.6231(3) 0.2668(3) 0.19894(8) 0.0749(6) Uani d . 1 . . C H3 0.7132 0.1851 0.2130 0.090 Uiso calc R 1 . . H C4 0.6620(3) 0.3858(3) 0.15748(8) 0.0719(5) Uani d . 1 . . C H4 0.7780 0.3861 0.1437 0.086 Uiso calc R 1 . . H C5 0.5258(2) 0.5059(2) 0.13624(6) 0.0605(4) Uani d . 1 . . C H5 0.5500 0.5846 0.1073 0.073 Uiso calc R 1 . . H C6 0.3551(2) 0.5101(2) 0.15747(6) 0.0470(4) Uani d . 1 . . C C7 0.2488(2) 0.7927(2) 0.12665(6) 0.0496(4) Uani d . 1 . . C H7 0.3667 0.8358 0.1373 0.059 Uiso calc R 1 . . H C8 0.1131(2) 0.91969(19) 0.10013(6) 0.0458(4) Uani d . 1 . . C C9 -0.0643(2) 0.8616(2) 0.08222(6) 0.0539(4) Uani d . 1 . . C H9 -0.0986 0.7409 0.0882 0.065 Uiso calc R 1 . . H C10 -0.1890(2) 0.9804(2) 0.05583(6) 0.0548(4) Uani d . 1 . . C H10 -0.3072 0.9413 0.0437 0.066 Uiso calc R 1 . . H C11 -0.1351(2) 1.1588(2) 0.04774(6) 0.0480(4) Uani d . 1 . . C C12 0.0377(2) 1.2217(2) 0.06513(6) 0.0543(4) Uani d . 1 . . C H12 0.0703 1.3431 0.0595 0.065 Uiso calc R 1 . . H C13 0.1619(2) 1.10074(19) 0.09119(6) 0.0524(4) Uani d . 1 . . C H13 0.2800 1.1409 0.1030 0.063 Uiso calc R 1 . . H C14 0.1085(3) 0.2874(3) 0.26450(9) 0.0992(7) Uani d . 1 . . C H14A 0.1140 0.1614 0.2533 0.119 Uiso calc R 1 . . H H14B -0.0127 0.3144 0.2754 0.119 Uiso calc R 1 . . H H14C 0.1978 0.3090 0.2953 0.119 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 O1 0.0629(7) 0.0636(7) 0.0642(7) -0.0021(6) 0.0043(6) 0.0155(6) O2 0.0877(10) 0.0574(8) 0.1132(11) 0.0082(7) -0.0010(8) 0.0269(7) O3 0.0717(9) 0.0817(10) 0.1293(12) 0.0042(7) -0.0341(9) 0.0131(8) N1 0.0573(8) 0.0447(7) 0.0463(7) 0.0038(6) -0.0011(6) 0.0023(6) N2 0.0623(9) 0.0585(9) 0.0625(8) 0.0096(8) 0.0022(7) 0.0069(7) C1 0.0592(10) 0.0435(8) 0.0454(8) 0.0003(7) -0.0061(7) -0.0027(7) C2 0.0816(12) 0.0539(10) 0.0572(10) 0.0103(9) -0.0093(9) 0.0064(8) C3 0.0807(13) 0.0697(12) 0.0713(12) 0.0297(10) -0.0122(10) -0.0023(10) C4 0.0651(11) 0.0824(13) 0.0683(11) 0.0209(10) 0.0062(9) -0.0108(10) C5 0.0694(11) 0.0626(10) 0.0498(9) 0.0096(9) 0.0072(8) -0.0012(8) C6 0.0551(9) 0.0437(8) 0.0406(7) 0.0050(7) -0.0057(6) -0.0042(6) C7 0.0546(9) 0.0497(9) 0.0435(8) 0.0008(7) -0.0020(7) -0.0016(7) C8 0.0542(9) 0.0435(8) 0.0392(7) 0.0002(7) 0.0000(7) -0.0024(6) C9 0.0599(10) 0.0417(8) 0.0593(9) -0.0044(7) 0.0002(8) 0.0044(7) C10 0.0499(9) 0.0543(9) 0.0592(10) -0.0034(7) -0.0027(7) 0.0015(8) C11 0.0563(9) 0.0460(8) 0.0414(7) 0.0065(7) 0.0025(7) 0.0009(7) C12 0.0647(10) 0.0393(8) 0.0581(9) -0.0030(8) 0.0003(8) 0.0017(7) C13 0.0547(9) 0.0461(9) 0.0547(9) -0.0043(7) -0.0063(7) -0.0023(7) C14 0.0918(15) 0.1074(17) 0.0997(15) -0.0120(13) 0.0151(12) 0.0452(13) 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 O1 C1 . 1.3595(17) y O1 C14 . 1.416(2) y O2 N2 . 1.2087(17) y O3 N2 . 1.2131(17) y N1 C7 . 1.2661(18) y N1 C6 . 1.4136(18) y N2 C11 . 1.4748(19) y C1 C2 . 1.378(2) ? C1 C6 . 1.404(2) ? C2 C3 . 1.379(3) ? C2 H2 . 0.9300 ? C3 C4 . 1.369(3) ? C3 H3 . 0.9300 ? C4 C5 . 1.390(2) ? C4 H4 . 0.9300 ? C5 C6 . 1.379(2) ? C5 H5 . 0.9300 ? C7 C8 . 1.463(2) y C7 H7 . 0.9300 ? C8 C13 . 1.3890(19) ? C8 C9 . 1.393(2) ? C9 C10 . 1.374(2) ? C9 H9 . 0.9300 ? C10 C11 . 1.378(2) ? C10 H10 . 0.9300 ? C11 C12 . 1.372(2) ? C12 C13 . 1.378(2) ? C12 H12 . 0.9300 ? C13 H13 . 0.9300 ? C14 H14A . 0.9600 ? C14 H14B . 0.9600 ? C14 H14C . 0.9600 ? _cod_database_code 2012761