#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011344.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_2011344 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e403 _journal_page_last e404 _publ_section_title ; N-(p-Chlorobenzylidene)phenylamine N-oxide ; loop_ _publ_author_name 'Vijayalakshmi, L.' 'Parthasarathi, V.' 'Manishanker, P.' _chemical_name_common '\a-(4-Chlorophenyl)-N-phenylnitrone' _chemical_formula_moiety 'C13 H10 Cl N O' _chemical_formula_sum 'C13 H10 Cl N O' _chemical_formula_weight 231.67 _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 13.594(2) _cell_length_b 14.808(3) _cell_length_c 5.6110(15) _cell_angle_alpha 90.089(17) _cell_angle_beta 98.130(18) _cell_angle_gamma 83.505(14) _cell_volume 1110.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.385 _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 Cl1 .08634(4) .37479(5) .49747(12) .0754(2) Uani d . 1 . . Cl O7 .55717(10) .36277(11) 1.1074(2) .0628(4) Uani d . 1 . . O C1 .42085(13) .37648(12) .6602(3) .0414(4) Uani d . 1 . . C N7 .58725(11) .37073(10) .8998(3) .0436(4) Uani d . 1 . . N C7 .52773(14) .37843(12) .6946(3) .0443(4) Uani d . 1 . . C H7 .5572 .3859 .5573 .0597(14) Uiso calc R 1 . . H C8 .69399(13) .37342(12) .9075(3) .0426(4) Uani d . 1 . . C C11 .89717(15) .37876(15) .9362(4) .0587(5) Uani d . 1 . . C H11 .9657 .3808 .9457 .0597(14) Uiso calc R 1 . . H C6 .36746(14) .34128(13) .8289(3) .0459(4) Uani d . 1 . . C H6 .4011 .3188 .9765 .0597(14) Uiso calc R 1 . . H C10 .84620(15) .41711(15) 1.1144(4) .0554(5) Uani d . 1 . . C H10 .8806 .4452 1.2437 .0597(14) Uiso calc R 1 . . H C2 .36751(14) .41033(13) .4411(3) .0468(4) Uani d . 1 . . C H2 .4020 .4327 .3263 .0597(14) Uiso calc R 1 . . H C3 .26571(14) .41142(13) .3913(3) .0509(5) Uani d . 1 . . C H3 .2311 .4356 .2464 .0597(14) Uiso calc R 1 . . H C4 .21524(14) .37588(13) .5607(3) .0483(5) Uani d . 1 . . C C5 .26572(14) .33987(13) .7768(3) .0500(5) Uani d . 1 . . C H5 .2310 .3148 .8868 .0597(14) Uiso calc R 1 . . H C13 .74442(15) .33390(13) .7271(3) .0510(5) Uani d . 1 . . C H13 .7102 .3057 .5977 .0597(14) Uiso calc R 1 . . H C9 .74453(14) .41396(14) 1.1015(3) .0491(5) Uani d . 1 . . C H9 .7104 .4390 1.2228 .0597(14) Uiso calc R 1 . . H C12 .84608(15) .33733(15) .7439(4) .0577(5) Uani d . 1 . . C H12 .8806 .3114 .6244 .0597(14) Uiso calc R 1 . . H Cl1A .05893(4) .13780(5) -.02480(12) .0789(2) Uani d . 1 . . Cl N7A .55987(11) .12874(10) .3994(3) .0446(4) Uani d . 1 . . N O7A .52828(11) .13979(12) .6064(2) .0683(4) Uani d . 1 . . O C8A .66763(14) .12258(12) .4054(3) .0434(4) Uani d . 1 . . C C7A .50223(14) .12091(12) .1950(3) .0450(4) Uani d . 1 . . C H7A .5340 .1116 .0593 .0597(14) Uiso calc R 1 . . H C6A .33154(14) .16178(13) .3207(3) .0470(4) Uani d . 1 . . C H6A .3591 .1834 .4679 .0597(14) Uiso calc R 1 . . H C1A .39456(13) .12514(12) .1576(3) .0412(4) Uani d . 1 . . C C13A .70872(15) .15996(14) .2211(3) .0511(5) Uani d . 1 . . C H13A .6676 .1889 .0903 .0597(14) Uiso calc R 1 . . H C2A .35026(14) .09271(13) -.0612(3) .0464(4) Uani d . 1 . . C H2A .3909 .0693 -.1720 .0597(14) Uiso calc R 1 . . H C10A .83055(15) .07375(15) .6109(4) .0570(5) Uani d . 1 . . C H10A .8718 .0446 .7412 .0597(14) Uiso calc R 1 . . H C12A .81117(15) .15366(15) .2344(4) .0588(5) Uani d . 1 . . C H12A .8394 .1788 .1120 .0597(14) Uiso calc R 1 . . H C4A .18828(14) .13218(13) .0471(4) .0495(5) Uani d . 1 . . C C9A .72788(15) .08020(14) .6017(3) .0504(5) Uani d . 1 . . C H9A .6997 .0563 .7259 .0597(14) Uiso calc R 1 . . H C5A .22948(14) .16580(13) .2635(3) .0503(5) Uani d . 1 . . C H5A .1882 .1912 .3707 .0597(14) Uiso calc R 1 . . H C3A .24824(15) .09455(14) -.1168(3) .0504(5) Uani d . 1 . . C H3A .2200 .0711 -.2611 .0597(14) Uiso calc R 1 . . H C11A .87240(15) .11036(15) .4277(4) .0585(5) Uani d . 1 . . C H11A .9415 .1058 .4345 .0597(14) 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 Cl1 .0402(3) .1010(5) .0847(4) -.0088(3) .0076(3) -.0126(3) O7 .0505(8) .1047(12) .0353(7) -.0089(8) .0128(6) .0025(7) C1 .0439(10) .0436(10) .0379(9) -.0068(8) .0086(7) -.0020(7) N7 .0412(8) .0528(9) .0378(8) -.0055(7) .0095(6) -.0006(6) C7 .0449(10) .0533(11) .0363(9) -.0078(8) .0098(8) .0011(8) C8 .0421(10) .0464(10) .0395(9) -.0026(8) .0083(7) .0022(7) C11 .0385(11) .0740(14) .0627(13) -.0037(10) .0059(9) .0022(11) C6 .0491(11) .0498(11) .0402(9) -.0091(8) .0083(8) .0032(8) C10 .0474(11) .0662(13) .0495(11) -.0053(9) -.0030(9) -.0051(9) C2 .0493(11) .0548(11) .0383(9) -.0106(9) .0097(8) .0012(8) C3 .0495(11) .0582(12) .0429(10) -.0037(9) .0019(8) -.0008(8) C4 .0396(10) .0529(11) .0535(11) -.0072(8) .0087(8) -.0114(9) C5 .0512(11) .0560(12) .0471(10) -.0136(9) .0156(9) -.0008(9) C13 .0510(11) .0587(12) .0443(10) -.0068(9) .0103(8) -.0079(9) C9 .0469(11) .0583(12) .0406(10) -.0009(9) .0057(8) -.0043(8) C12 .0503(12) .0692(14) .0559(12) -.0010(10) .0197(9) -.0050(10) Cl1A .0429(3) .1096(5) .0818(4) -.0063(3) .0022(3) .0008(4) N7A .0447(9) .0534(9) .0376(8) -.0067(7) .0120(7) -.0012(6) O7A .0529(9) .1166(13) .0369(7) -.0052(8) .0149(6) -.0075(7) C8A .0447(10) .0465(10) .0403(9) -.0076(8) .0088(8) -.0044(8) C7A .0478(10) .0518(11) .0373(9) -.0061(8) .0122(8) -.0028(8) C6A .0510(11) .0523(11) .0385(9) -.0052(9) .0099(8) -.0049(8) C1A .0452(10) .0425(10) .0374(9) -.0047(7) .0112(7) .0017(7) C13A .0493(11) .0587(12) .0460(10) -.0084(9) .0074(8) .0061(9) C2A .0497(11) .0519(11) .0390(9) -.0044(8) .0126(8) -.0025(8) C10A .0526(12) .0661(13) .0501(11) -.0099(10) -.0028(9) .0038(9) C12A .0535(12) .0756(15) .0522(12) -.0189(11) .0154(10) .0039(10) C4A .0428(10) .0548(12) .0510(11) -.0051(9) .0073(8) .0062(9) C9A .0528(11) .0598(12) .0399(10) -.0127(9) .0065(8) .0023(8) C5A .0478(11) .0573(12) .0469(10) -.0005(9) .0150(9) -.0030(9) C3A .0519(11) .0580(12) .0417(10) -.0108(9) .0040(8) -.0026(8) C11A .0415(11) .0747(14) .0608(13) -.0137(10) .0062(9) -.0041(11) 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 Cl1 C4 . 1.7398(19) yes O7 N7 . 1.2976(18) yes C1 C2 . 1.398(2) yes C1 C6 . 1.406(2) ? C1 C7 . 1.442(2) ? N7 C7 . 1.307(2) yes N7 C8 . 1.451(2) yes C7 H7 . .9300 ? C8 C9 . 1.377(3) yes C8 C13 . 1.393(2) yes C11 C12 . 1.380(3) yes C11 C10 . 1.381(3) yes C11 H11 . .9300 ? C6 C5 . 1.375(3) yes C6 H6 . .9300 ? C10 C9 . 1.380(3) yes C10 H10 . .9300 ? C2 C3 . 1.371(3) yes C2 H2 . .9300 ? C3 C4 . 1.385(3) yes C3 H3 . .9300 ? C4 C5 . 1.382(3) yes C5 H5 . .9300 ? C13 C12 . 1.378(3) yes C13 H13 . .9300 ? C9 H9 . .9300 ? C12 H12 . .9300 ? Cl1A C4A . 1.7402(19) yes N7A O7A . 1.2980(19) yes N7A C7A . 1.307(2) yes N7A C8A . 1.453(2) yes C8A C9A . 1.381(3) yes C8A C13A . 1.387(3) yes C7A C1A . 1.443(2) yes C7A H7A . .9300 ? C6A C5A . 1.374(3) yes C6A C1A . 1.407(2) yes C6A H6A . .9300 ? C1A C2A . 1.398(3) yes C13A C12A . 1.377(3) yes C13A H13A . .9300 ? C2A C3A . 1.375(3) yes C2A H2A . .9300 ? C10A C9A . 1.382(3) yes C10A C11A . 1.383(3) yes C10A H10A . .9300 ? C12A C11A . 1.381(3) yes C12A H12A . .9300 ? C4A C5A . 1.380(3) yes C4A C3A . 1.389(3) yes C9A H9A . .9300 ? C5A H5A . .9300 ? C3A H3A . .9300 ? C11A H11A . .9300 ? _cod_database_code 2011344