#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011237.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_2011237 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1015 _journal_page_last 1016 _publ_section_title ; 4-Hydroxy-3-methoxybenzaldehyde 4,5-diaza-9-fluorenylidenehydrazone ; loop_ _publ_author_name 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' 'Lu, Zhong-Lin' 'Xiao, Wen' 'Gong, Xiao-Yang' 'Gen, Chang-Ming' _chemical_formula_moiety 'C19 H14 N4 O2' _chemical_formula_sum 'C19 H14 N4 O2' _chemical_formula_weight 330.34 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z _cell_length_a 7.5130(2) _cell_length_b 26.9091(5) _cell_length_c 7.91410(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1599.98(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.371 _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 O1 .7711(2) .43423(6) .4619(3) .0499(5) Uani d . 1 . . O H1 .8081 .4177 .5414 .075 Uiso calc R 1 . . H O2 .6694(2) .49751(6) .2260(2) .0512(5) Uani d . 1 . . O N1 .6434(3) .80233(8) -.0038(3) .0445(5) Uani d . 1 . . N N2 .7414(3) .87917(7) .2684(3) .0440(5) Uani d . 1 . . N N3 .8335(3) .71907(7) .5134(3) .0389(5) Uani d . 1 . . N N4 .8097(3) .66955(7) .4617(3) .0404(5) Uani d . 1 . . N C1 .7257(3) .74481(8) .2208(3) .0334(5) Uani d . 1 . . C C2 .6917(3) .70404(9) .1185(4) .0434(6) Uani d . 1 . . C H2 .7085 .6717 .1571 .052 Uiso calc R 1 . . H C3 .6319(4) .71351(10) -.0425(4) .0494(7) Uani d . 1 . . C H3 .6060 .6872 -.1146 .059 Uiso calc R 1 . . H C4 .6100(4) .76198(10) -.0983(4) .0493(7) Uani d . 1 . . C H4 .5696 .7668 -.2081 .059 Uiso calc R 1 . . H C5 .7009(3) .79257(8) .1516(3) .0342(5) Uani d . 1 . . C C6 .7472(3) .82960(8) .2821(3) .0336(5) Uani d . 1 . . C C7 .7863(4) .90388(9) .4103(4) .0524(7) Uani d . 1 . . C H7 .7842 .9384 .4059 .063 Uiso calc R 1 . . H C8 .8350(3) .88232(9) .5610(4) .0486(6) Uani d . 1 . . C H8 .8624 .9020 .6542 .058 Uiso calc R 1 . . H C9 .8426(3) .83119(9) .5722(4) .0420(6) Uani d . 1 . . C H9 .8760 .8154 .6717 .050 Uiso calc R 1 . . H C10 .7984(3) .80459(8) .4293(3) .0332(5) Uani d . 1 . . C C11 .7893(3) .75057(8) .3973(3) .0332(5) Uani d . 1 . . C C12 .8597(3) .63852(8) .5753(3) .0370(5) Uani d . 1 . . C H12 .9087 .6500 .6759 .044 Uiso calc R 1 . . H C13 .8398(3) .58524(8) .5469(3) .0358(5) Uani d . 1 . . C C14 .8966(3) .55167(8) .6688(3) .0425(6) Uani d . 1 . . C H14 .9485 .5629 .7684 .051 Uiso calc R 1 . . H C15 .8747(3) .50077(9) .6398(3) .0431(6) Uani d . 1 . . C H15 .9134 .4783 .7210 .052 Uiso calc R 1 . . H C16 .7975(3) .48325(8) .4942(3) .0376(6) Uani d . 1 . . C C17 .7430(3) .51746(9) .3687(3) .0372(6) Uani d . 1 . . C C18 .7640(3) .56748(8) .3968(3) .0362(5) Uani d . 1 . . C H18 .7273 .5900 .3147 .043 Uiso calc R 1 . . H C19 .6391(4) .53099(10) .0897(4) .0563(7) Uani d . 1 . . C H19A .5873 .5133 -.0035 .084 Uiso calc R 1 . . H H19B .7501 .5454 .0551 .084 Uiso calc R 1 . . H H19C .5595 .5568 .1257 .084 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 .0745(12) .0243(9) .0509(12) .0000(7) .0045(10) .0032(8) O2 .0747(12) .0345(10) .0444(12) -.0015(8) -.0094(10) -.0049(8) N1 .0568(12) .0438(12) .0329(13) .0005(9) -.0045(11) .0055(9) N2 .0592(12) .0269(11) .0460(14) -.0008(8) -.0061(11) .0048(9) N3 .0561(11) .0250(10) .0356(13) -.0008(8) -.0094(10) .0022(8) N4 .0584(12) .0258(10) .0369(12) .0009(8) -.0112(10) .0008(8) C1 .0384(11) .0305(12) .0313(13) .0004(9) -.0009(11) .0018(10) C2 .0562(15) .0331(13) .0408(16) .0012(11) -.0119(12) -.0045(11) C3 .0645(15) .0420(15) .0417(16) .0029(12) -.0118(13) -.0098(12) C4 .0582(16) .0557(16) .0340(15) .0003(12) -.0088(13) -.0018(13) C5 .0386(12) .0328(12) .0314(14) -.0001(9) -.0001(11) .0027(10) C6 .0413(12) .0272(11) .0324(13) -.0002(9) -.0008(11) .0017(9) C7 .0736(17) .0245(12) .0589(19) -.0007(12) -.0112(15) -.0026(13) C8 .0654(16) .0342(14) .0461(16) .0011(12) -.0107(15) -.0079(13) C9 .0556(14) .0337(13) .0367(15) -.0008(11) -.0072(12) -.0025(11) C10 .0408(11) .0272(11) .0317(14) .0008(9) -.0032(10) .0007(10) C11 .0392(12) .0293(11) .0312(13) -.0006(9) -.0019(11) .0004(10) C12 .0469(13) .0317(12) .0325(13) -.0013(9) -.0062(11) .0013(11) C13 .0435(12) .0270(11) .0367(14) -.0009(9) -.0054(11) .0039(10) C14 .0544(14) .0349(13) .0381(14) -.0038(10) -.0104(12) .0090(11) C15 .0510(13) .0312(12) .0471(16) .0020(10) -.0044(13) .0159(11) C16 .0447(12) .0246(12) .0435(16) .0001(9) .0054(12) .0066(11) C17 .0433(13) .0315(13) .0368(14) .0003(9) -.0003(12) .0008(10) C18 .0474(13) .0270(11) .0342(13) .0023(9) -.0053(12) .0045(10) C19 .0717(17) .0542(17) .0429(17) .0089(14) -.0183(15) -.0053(14) 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 C16 . 1.358(3) ? O1 H1 . .8200 ? O2 C17 . 1.367(3) ? O2 C19 . 1.424(3) y N1 C5 . 1.329(3) ? N1 C4 . 1.342(3) ? N2 C6 . 1.339(3) ? N2 C7 . 1.348(4) ? N3 C11 . 1.294(3) y N3 N4 . 1.405(3) y N4 C12 . 1.283(3) y C1 C2 . 1.387(3) ? C1 C5 . 1.409(3) ? C1 C11 . 1.484(3) ? C2 C3 . 1.375(4) ? C2 H2 . .9300 ? C3 C4 . 1.387(4) ? C3 H3 . .9300 ? C4 H4 . .9300 ? C5 C6 . 1.477(3) ? C6 C10 . 1.399(3) ? C7 C8 . 1.376(4) ? C7 H7 . .9300 ? C8 C9 . 1.380(3) ? C8 H8 . .9300 ? C9 C10 . 1.379(4) ? C9 H9 . .9300 ? C10 C11 . 1.477(3) ? C12 C13 . 1.459(3) ? C12 H12 . .9300 ? C13 C14 . 1.389(3) ? C13 C18 . 1.402(3) ? C14 C15 . 1.398(3) ? C14 H14 . .9300 ? C15 C16 . 1.373(4) ? C15 H15 . .9300 ? C16 C17 . 1.415(3) ? C17 C18 . 1.374(3) ? C18 H18 . .9300 ? C19 H19A . .9600 ? C19 H19B . .9600 ? C19 H19C . .9600 ? _cod_database_code 2011237