#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011194.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_2011194 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 976 _journal_page_last 978 _publ_section_title ; A combinatorial chemistry approach to new materials for nonlinear optics. II. 4,4-Dimethylaminocinnamaldehyde and a molecular complex of 4-methoxycinnamaldehyde with 2,4-dinitroaniline ; loop_ _publ_author_name 'Nesterov, Vladimir N.' 'Timofeeva, Tatiana V.' 'Antipin, Mikhail Yu.' 'Clark, Ronald D.' _chemical_formula_moiety 'C10 H10 O2 , C6 H5 N3 O4' _chemical_formula_sum 'C16 H15 N3 O6' _chemical_formula_weight 345.31 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3490(15) _cell_length_b 9.2520(19) _cell_length_c 12.523(3) _cell_angle_alpha 108.01(3) _cell_angle_beta 93.48(3) _cell_angle_gamma 94.40(3) _cell_volume 804.2(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.426 _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 O1 -.3360(3) .9726(2) -.10703(16) .0932(6) Uani d . 1 . . O O2 -.0914(2) .25456(18) .20034(14) .0710(5) Uani d . 1 . . O C1 -.1500(2) .6433(2) .10727(14) .0457(4) Uani d . 1 . . C C2 -.2401(3) .5005(2) .04665(16) .0520(5) Uani d . 1 . . C C3 -.2182(3) .3745(2) .07944(18) .0574(5) Uani d . 1 . . C C4 -.1038(3) .3862(2) .17518(16) .0508(5) Uani d . 1 . . C C5 -.0134(3) .5267(2) .23743(17) .0542(5) Uani d . 1 . . C C6 -.0375(3) .6526(2) .20332(16) .0529(5) Uani d . 1 . . C C7 -.1699(3) .7791(2) .07555(18) .0546(5) Uani d . 1 . . C C8 -.2626(3) .7951(2) -.01365(18) .0575(5) Uani d . 1 . . C C9 -.2629(4) .9426(3) -.0289(2) .0716(6) Uani d . 1 . . C C10 .0271(4) .2591(4) .2959(3) .0782(8) Uani d . 1 . . C O21 -.7915(2) .82378(16) -.50985(13) .0676(4) Uani d . 1 . . O O22 -.8674(2) .98320(17) -.59450(12) .0659(4) Uani d . 1 . . O O31 -.6885(2) 1.51358(18) -.44630(15) .0761(5) Uani d . 1 . . O O32 -.4914(3) 1.60099(16) -.30196(16) .0818(5) Uani d . 1 . . O N1 -.5672(3) .9164(2) -.32234(17) .0600(5) Uani d . 1 . . N N2 -.7861(2) .95381(18) -.51607(13) .0499(4) Uani d . 1 . . N N3 -.5879(2) 1.49569(19) -.37112(15) .0569(4) Uani d . 1 . . N C1' -.5766(2) 1.0516(2) -.33846(15) .0437(4) Uani d . 1 . . C C2' -.6798(2) 1.07733(19) -.42970(14) .0434(4) Uani d . 1 . . C C3' -.6831(2) 1.2224(2) -.44006(15) .0445(4) Uani d . 1 . . C C4' -.5826(3) 1.34294(19) -.36198(15) .0455(4) Uani d . 1 . . C C5' -.4757(3) 1.3233(2) -.27291(16) .0498(4) Uani d . 1 . . C C6' -.4743(3) 1.1829(2) -.26136(16) .0502(4) Uani d . 1 . . C H1.1 -.494(3) .914(3) -.262(2) .076(7) Uiso d . 1 . . H H1.2 -.628(3) .839(3) -.371(2) .066(7) Uiso d . 1 . . H H2 -.317(3) .485(2) -.0231(19) .062(6) Uiso d . 1 . . H H3 -.276(3) .278(3) .036(2) .065(6) Uiso d . 1 . . H H5 .064(3) .544(2) .3071(19) .060(6) Uiso d . 1 . . H H6 .021(3) .751(3) .2456(19) .060(6) Uiso d . 1 . . H H7 -.112(3) .874(3) .130(2) .075(7) Uiso d . 1 . . H H8 -.327(3) .720(3) -.072(2) .067(6) Uiso d . 1 . . H H9 -.190(4) 1.023(4) .031(3) .110(10) Uiso d . 1 . . H H101 .160(4) .292(3) .285(2) .089(8) Uiso d . 1 . . H H102 -.004(4) .325(3) .364(3) .087(9) Uiso d . 1 . . H H103 .019(4) .168(4) .301(3) .103(10) Uiso d . 1 . . H H3' -.750(3) 1.236(2) -.4981(19) .058(6) Uiso d . 1 . . H H5' -.407(3) 1.405(3) -.220(2) .063(6) Uiso d . 1 . . H H6' -.399(3) 1.174(3) -.196(2) .068(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 O1 .1303(16) .0711(11) .0865(12) .0144(10) -.0271(11) .0426(9) O2 .0831(11) .0626(9) .0774(10) .0048(8) -.0121(8) .0411(8) C1 .0490(10) .0459(9) .0436(9) .0048(7) .0006(7) .0169(7) C2 .0606(12) .0506(10) .0433(9) .0063(8) -.0091(8) .0152(8) C3 .0666(13) .0455(10) .0571(12) -.0002(9) -.0119(10) .0165(9) C4 .0533(11) .0543(11) .0514(10) .0086(8) .0017(8) .0261(9) C5 .0536(11) .0605(12) .0486(10) .0016(9) -.0081(8) .0209(9) C6 .0566(11) .0495(11) .0487(10) -.0025(9) -.0065(8) .0137(8) C7 .0628(12) .0455(10) .0549(11) .0058(9) -.0022(9) .0163(9) C8 .0683(13) .0472(11) .0566(12) .0077(9) -.0059(10) .0175(9) C9 .0904(17) .0535(12) .0730(15) .0115(11) -.0131(13) .0259(11) C10 .088(2) .0847(19) .0802(18) .0144(15) -.0038(14) .0531(16) O21 .0805(10) .0417(7) .0761(10) -.0035(7) -.0065(8) .0167(7) O22 .0706(10) .0633(9) .0574(8) .0025(7) -.0176(7) .0153(7) O31 .0930(12) .0611(10) .0901(12) .0205(8) .0049(9) .0443(9) O32 .1037(13) .0384(8) .0972(13) -.0049(8) .0008(10) .0170(8) N1 .0728(12) .0486(10) .0642(11) .0057(9) -.0076(10) .0282(9) N2 .0485(9) .0464(9) .0520(9) .0033(6) -.0001(7) .0128(7) N3 .0678(11) .0435(9) .0667(11) .0113(8) .0145(9) .0251(8) C1' .0474(10) .0421(9) .0471(9) .0089(7) .0067(7) .0207(7) C2' .0435(9) .0421(9) .0448(9) .0044(7) .0013(7) .0145(7) C3' .0469(10) .0463(9) .0446(9) .0102(7) .0025(8) .0195(8) C4' .0524(10) .0379(9) .0506(10) .0084(7) .0084(8) .0186(7) C5' .0566(11) .0449(10) .0434(9) .0009(8) -.0015(8) .0095(8) C6' .0570(11) .0506(10) .0442(9) .0049(8) -.0047(8) .0188(8) 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 O1 C9 . . 1.204(3) yes O2 C4 . . 1.357(2) no O2 C10 . . 1.424(3) no C1 C6 . . 1.394(3) no C1 C2 . . 1.395(3) no C1 C7 . . 1.445(3) yes C2 C3 . . 1.367(3) no C2 H2 . . .98(2) no C3 C4 . . 1.393(3) no C3 H3 . . .94(2) no C4 C5 . . 1.384(3) no C5 C6 . . 1.379(3) no C5 H5 . . .97(2) no C6 H6 . . .95(2) no C7 C8 . . 1.326(3) yes C7 H7 . . .98(3) no C8 C9 . . 1.435(3) yes C8 H8 . . .91(3) no C9 H9 . . .98(3) no C10 H101 . . 1.03(3) no C10 H102 . . .93(3) no C10 H103 . . .86(3) no O21 N2 . . 1.227(2) yes O22 N2 . . 1.231(2) yes O31 N3 . . 1.221(2) yes O32 N3 . . 1.225(2) yes N1 C1' . . 1.333(2) yes N1 H1.1 . . .91(3) no N1 H1.2 . . .85(3) no N2 C2' . . 1.443(2) yes N3 C4' . . 1.456(2) yes C1' C6' . . 1.421(3) no C1' C2' . . 1.424(2) yes C2' C3' . . 1.389(2) no C3' C4' . . 1.363(3) no C3' H3' . . .90(2) no C4' C5' . . 1.391(3) no C5' C6' . . 1.351(3) no C5' H5' . . .93(2) no C6' H6' . . .98(2) no