#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011776.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_2011776 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 216 _journal_page_last 221 _publ_section_title ; Hydrogen bonding in C-methylated nitroanilines: three triclinic examples with Z' = 2 or 4 ; loop_ _publ_author_name 'Cannon, Debbie' 'Glidewell, Christopher' 'Low, John N.' 'Quesada, Antonio' 'Wardell, James L.' _chemical_formula_moiety 'C8 H10 N2 O2' _chemical_formula_sum 'C8 H10 N2 O2' _chemical_formula_weight 166.18 _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 7.1422(14) _cell_length_b 7.4564(15) _cell_length_c 17.044(3) _cell_angle_alpha 81.43(3) _cell_angle_beta 89.27(3) _cell_angle_gamma 61.84(3) _cell_volume 789.6(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.398 _diffrn_ambient_temperature 150(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 C11 .1776(3) .2439(3) .43577(13) .0248(5) Uani d . 1 . . C N11 .0998(3) .2384(3) .36530(11) .0344(5) Uani d . 1 . . N C12 .3601(3) .2648(3) .44836(12) .0245(5) Uani d . 1 . . C N12 .4881(3) .2767(3) .38443(11) .0279(5) Uani d . 1 . . N O11 .4327(2) .2760(2) .31550(9) .0378(4) Uani d . 1 . . O O12 .6506(2) .2893(2) .39840(10) .0399(5) Uani d . 1 . . O C13 .4285(3) .2688(3) .52446(13) .0251(5) Uani d . 1 . . C C14 .3224(3) .2513(3) .59004(13) .0262(5) Uani d . 1 . . C C141 .3980(4) .2544(4) .67129(14) .0363(6) Uani d . 1 . . C C15 .1386(3) .2287(3) .57891(13) .0264(5) Uani d . 1 . . C C151 .0158(4) .2084(4) .64872(14) .0374(6) Uani d . 1 . . C C16 .0710(3) .2268(3) .50424(13) .0259(5) Uani d . 1 . . C C21 .6658(3) .2342(3) .08580(13) .0242(5) Uani d . 1 . . C N21 .5849(3) .2189(3) .15665(11) .0306(5) Uani d . 1 . . N C22 .8492(3) .2572(3) .07220(13) .0233(5) Uani d . 1 . . C N22 .9730(3) .2610(3) .13588(11) .0281(5) Uani d . 1 . . N O21 .9171(2) .2496(2) .20502(9) .0384(4) Uani d . 1 . . O O22 1.1372(2) .2745(3) .12186(10) .0414(5) Uani d . 1 . . O C23 .9179(3) .2737(3) -.00477(13) .0259(5) Uani d . 1 . . C C24 .8125(3) .2672(3) -.06986(13) .0273(5) Uani d . 1 . . C C241 .8899(4) .2839(3) -.15149(14) .0358(6) Uani d . 1 . . C C25 .6289(3) .2425(3) -.05741(13) .0255(5) Uani d . 1 . . C C251 .5056(4) .2374(3) -.12683(14) .0353(6) Uani d . 1 . . C C26 .5616(3) .2273(3) .01757(13) .0262(5) Uani d . 1 . . C H11 .1643 .2484 .3218 .041 Uiso calc R 1 . . H H12 -.0158 .2249 .3626 .041 Uiso calc R 1 . . H H13 .5519 .2841 .5307 .030 Uiso calc R 1 . . H H141 .5283 .2673 .6677 .054 Uiso calc R 1 . . H H142 .4273 .1261 .7064 .054 Uiso calc R 1 . . H H143 .2878 .3719 .6929 .054 Uiso calc R 1 . . H H151 -.1003 .1858 .6310 .056 Uiso calc R 1 . . H H152 -.0433 .3349 .6722 .056 Uiso calc R 1 . . H H153 .1108 .0912 .6885 .056 Uiso calc R 1 . . H H16 -.0536 .2132 .4984 .031 Uiso calc R 1 . . H H22 .4693 .2050 .1597 .037 Uiso calc R 1 . . H H21 .6477 .2229 .2000 .037 Uiso calc R 1 . . H H23 1.0415 .2898 -.0119 .031 Uiso calc R 1 . . H H241 1.0158 .3036 -.1485 .054 Uiso calc R 1 . . H H242 .7774 .4018 -.1863 .054 Uiso calc R 1 . . H H243 .9270 .1573 -.1730 .054 Uiso calc R 1 . . H H251 .3868 .2154 -.1078 .053 Uiso calc R 1 . . H H252 .5992 .1248 -.1548 .053 Uiso calc R 1 . . H H253 .4502 .3688 -.1633 .053 Uiso calc R 1 . . H H26 .4377 .2113 .0240 .031 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 C11 .0258(11) .0273(11) .0221(13) -.0126(9) .0016(9) -.0065(9) N11 .0351(10) .0518(12) .0251(12) -.0268(10) .0040(8) -.0099(9) C12 .0279(11) .0256(11) .0214(13) -.0138(10) .0069(9) -.0047(9) N12 .0272(10) .0301(10) .0260(12) -.0135(9) .0055(8) -.0043(8) O11 .0416(10) .0523(10) .0212(10) -.0232(8) .0052(7) -.0080(8) O12 .0343(9) .0550(11) .0401(11) -.0294(9) .0076(8) -.0070(8) C13 .0200(10) .0287(11) .0259(13) -.0111(9) -.0017(9) -.0045(9) C14 .0274(11) .0268(11) .0221(13) -.0108(10) -.0024(9) -.0042(9) C141 .0415(14) .0436(14) .0255(14) -.0212(12) .0011(10) -.0068(11) C15 .0249(11) .0235(11) .0261(14) -.0079(9) .0041(9) -.0032(9) C151 .0408(14) .0440(14) .0301(15) -.0224(12) .0111(11) -.0067(11) C16 .0229(11) .0282(11) .0280(13) -.0136(9) .0005(9) -.0037(9) C21 .0263(11) .0243(11) .0219(13) -.0117(9) .0044(9) -.0050(9) N21 .0331(10) .0462(11) .0210(11) -.0255(9) .0056(8) -.0067(9) C22 .0233(11) .0230(11) .0229(12) -.0103(9) -.0018(9) -.0038(9) N22 .0245(10) .0299(10) .0282(12) -.0116(8) -.0018(8) -.0040(8) O21 .0410(9) .0559(10) .0222(10) -.0262(8) -.0021(7) -.0061(8) O22 .0305(9) .0565(11) .0452(11) -.0271(8) -.0010(8) -.0084(8) C23 .0224(11) .0259(11) .0289(13) -.0112(9) .0047(9) -.0044(9) C24 .0306(12) .0244(11) .0240(13) -.0107(10) .0054(10) -.0047(9) C241 .0413(14) .0378(13) .0264(14) -.0174(11) .0085(10) -.0055(10) C25 .0285(12) .0232(11) .0224(13) -.0099(10) .0002(9) -.0052(9) C251 .0361(13) .0392(13) .0293(14) -.0162(11) -.0028(10) -.0077(10) C26 .0233(11) .0277(11) .0280(14) -.0122(10) .0018(9) -.0054(9) 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 C11 C12 . 1.407(3) y C12 C13 . 1.401(3) y C12 N12 . 1.433(3) no N12 O12 . 1.237(2) no N12 O11 . 1.246(2) no C13 C14 . 1.367(3) y C13 H13 . .9500 no C14 C15 . 1.419(3) y C14 C141 . 1.500(3) no C141 H141 . .9800 no C141 H142 . .9800 no C141 H143 . .9800 no C15 C16 . 1.371(3) y C15 C151 . 1.501(3) no C151 H151 . .9800 no C151 H152 . .9800 no C151 H153 . .9800 no C16 C11 . 1.408(3) y C16 H16 . .9500 no C11 N11 . 1.344(3) y N11 H11 . .8800 no N11 H12 . .8800 no C12 N12 . 1.433(3) y N12 O11 . 1.246(2) y N12 O12 . 1.237(2) y C21 C22 . 1.411(3) y C22 C23 . 1.403(3) y C23 C24 . 1.368(3) y C23 H23 . .9500 no C24 C25 . 1.417(3) y C24 C241 . 1.500(3) no C241 H241 . .9800 no C241 H242 . .9800 no C241 H243 . .9800 no C25 C26 . 1.367(3) y C25 C251 . 1.499(3) no C251 H251 . .9800 no C251 H252 . .9800 no C251 H253 . .9800 no C26 C21 . 1.409(3) y C26 H26 . .9500 no C21 N21 . 1.345(3) y N21 H22 . .8800 no N21 H21 . .8800 no C22 N22 . 1.420(3) y N22 O21 . 1.243(2) y N22 O22 . 1.241(2) y _cod_database_code 2011776