#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012156.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_2012156 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 985 _journal_page_last 986 _publ_section_title ; 2-(N,N-Diphenylamino)benzoic acid ; loop_ _publ_author_name 'Bou\.zyk, Anna' 'Konitz, Antoni' 'B\/la\.zejowski, Jerzy' _chemical_formula_moiety 'C19 H15 N O2' _chemical_formula_sum 'C19 H15 N O2' _chemical_formula_weight 289.32 _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 9.145(2) _cell_length_b 9.427(2) _cell_length_c 9.889(2) _cell_angle_alpha 85.19(3) _cell_angle_beta 82.64(3) _cell_angle_gamma 62.45(3) _cell_volume 749.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.282 _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 .63854(17) .08359(17) .78280(15) .0410(4) Uani d . 1 . . N O1 .5227(2) .56345(18) .66037(18) .0820(6) Uani d . 1 . . O H1 .491(4) .592(4) .557(4) .147(13) Uiso d . 1 . . H O2 .57696(19) .32822(17) .58513(14) .0645(4) Uani d . 1 . . O C1 .6798(2) .1847(2) .85232(17) .0386(4) Uani d . 1 . . C C2 .6426(2) .3415(2) .80817(17) .0379(4) Uani d . 1 . . C C3 .6757(2) .4351(2) .8892(2) .0458(5) Uani d . 1 . . C H3A .652(3) .540(3) .852(2) .063(6) Uiso d . 1 . . H C4 .7500(2) .3745(3) 1.0073(2) .0520(5) Uani d . 1 . . C H4A .774(2) .439(2) 1.059(2) .053(6) Uiso d . 1 . . H C5 .7922(3) .2184(3) 1.0469(2) .0588(6) Uani d . 1 . . C H5A .844(3) .176(3) 1.130(2) .075(7) Uiso d . 1 . . H C7 .7691(2) -.0585(2) .72853(17) .0397(4) Uani d . 1 . . C C6 .7559(3) .1254(3) .9706(2) .0544(6) Uani d . 1 . . C H6A .778(3) .022(3) .996(2) .064(7) Uiso d . 1 . . H C8 .9161(2) -.0609(3) .6720(2) .0482(5) Uani d . 1 . . C H8A .927(2) .039(2) .669(2) .057(6) Uiso d . 1 . . H C9 1.0470(3) -.2005(3) .6226(2) .0620(6) Uani d . 1 . . C H9A 1.145(3) -.194(3) .585(3) .082(8) Uiso d . 1 . . H C10 1.0324(3) -.3397(3) .6276(3) .0726(7) Uani d . 1 . . C H10A 1.126(3) -.440(3) .587(3) .103(9) Uiso d . 1 . . H C11 .8856(4) -.3374(3) .6812(3) .0757(8) Uani d . 1 . . C H11A .873(3) -.436(3) .684(3) .100(9) Uiso d . 1 . . H C12 .7555(3) -.1997(3) .7323(2) .0592(6) Uani d . 1 . . C H12A .652(3) -.195(3) .773(2) .074(7) Uiso d . 1 . . H C13 .4697(2) .1263(2) .77782(17) .0405(4) Uani d . 1 . . C C14 .4170(3) .0826(4) .6713(2) .0718(7) Uani d . 1 . . C H14A .500(3) .025(3) .602(3) .088(8) Uiso d . 1 . . H C15 .2517(3) .1263(4) .6662(3) .0783(8) Uani d . 1 . . C H15A .221(3) .090(3) .595(3) .105(9) Uiso d . 1 . . H C16 .1356(3) .2164(3) .7659(3) .0648(6) Uani d . 1 . . C H16A .020(3) .242(3) .763(2) .080(8) Uiso d . 1 . . H C17 .1858(3) .2614(3) .8718(3) .0626(6) Uani d . 1 . . C H17A .097(3) .323(3) .948(2) .075(7) Uiso d . 1 . . H C18 .3517(2) .2156(2) .8792(2) .0494(5) Uani d . 1 . . C H18A .389(3) .242(3) .956(2) .070(7) Uiso d . 1 . . H C19 .5761(2) .4098(2) .67586(19) .0438(4) Uani d . 1 . . C 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 .0389(9) .0385(8) .0443(9) -.0145(7) -.0111(7) -.0028(7) O1 .1277(15) .0444(9) .0619(11) -.0251(9) -.0364(10) .0136(7) O2 .0905(12) .0547(9) .0440(8) -.0279(8) -.0203(7) .0092(7) C1 .0370(9) .0363(10) .0404(9) -.0138(8) -.0094(7) .0004(7) C2 .0326(9) .0403(10) .0386(9) -.0149(8) -.0059(7) .0034(8) C3 .0442(11) .0388(11) .0545(12) -.0193(9) -.0027(9) -.0033(9) C4 .0482(12) .0538(13) .0567(12) -.0223(10) -.0114(9) -.0123(10) C5 .0632(14) .0581(14) .0532(13) -.0208(11) -.0284(11) .0001(10) C7 .0443(11) .0387(10) .0336(9) -.0154(8) -.0113(8) .0018(7) C6 .0681(14) .0422(12) .0523(12) -.0209(10) -.0267(10) .0074(9) C8 .0476(12) .0505(12) .0456(11) -.0203(10) -.0108(9) .0001(9) C9 .0460(13) .0723(17) .0559(13) -.0158(12) -.0056(10) -.0089(12) C10 .0681(17) .0513(15) .0730(17) -.0047(13) -.0049(13) -.0126(12) C11 .093(2) .0415(13) .0843(18) -.0269(14) .0085(15) -.0116(12) C12 .0678(15) .0468(13) .0632(14) -.0287(11) .0059(11) -.0064(10) C13 .0428(10) .0432(10) .0368(9) -.0200(8) -.0111(8) .0051(8) C14 .0525(14) .113(2) .0486(13) -.0338(14) -.0063(11) -.0203(13) C15 .0613(16) .119(2) .0623(16) -.0433(16) -.0222(13) -.0060(15) C16 .0466(14) .0656(15) .0845(17) -.0269(12) -.0177(12) .0100(13) C17 .0474(13) .0511(13) .0893(18) -.0233(10) .0036(12) -.0119(12) C18 .0529(13) .0420(11) .0567(13) -.0244(9) -.0025(10) -.0069(9) C19 .0431(10) .0406(11) .0415(10) -.0148(8) -.0046(8) .0045(8) 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 . 1.426(2) yes N1 C7 . 1.409(2) yes N1 C13 . 1.411(2) yes O1 C19 . 1.299(2) yes O1 H1 . 1.08(4) no O2 C19 . 1.227(2) yes C1 C6 . 1.379(2) no C1 C2 . 1.398(2) no C2 C3 . 1.393(3) no C2 C19 . 1.482(2) yes C3 C4 . 1.373(3) no C3 H3A . .96(2) no C4 C5 . 1.373(3) no C4 H4A . .94(2) no C5 C6 . 1.375(3) no C5 H5A . .96(2) no C7 C8 . 1.378(3) no C7 C12 . 1.391(3) no C6 H6A . .92(2) no C8 C9 . 1.380(3) no C8 H8A . .99(2) no C9 C10 . 1.376(4) no C9 H9A . .95(3) no C10 C11 . 1.369(4) no C10 H10A . 1.00(3) no C11 C12 . 1.372(3) no C11 H11A . .98(3) no C12 H12A . .96(2) no C13 C14 . 1.378(3) no C13 C18 . 1.379(3) no C14 C15 . 1.377(3) no C14 H14A . .94(3) no C15 C16 . 1.363(4) no C15 H15A . .93(3) no C16 C17 . 1.366(3) no C16 H16A . .97(2) no C17 C18 . 1.382(3) no C17 H17A . 1.02(2) no C18 H18A . .97(2) no