#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013980.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_2013980 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o418 _journal_page_last o420 _publ_section_title ; p-Decylphenyl isocyanide and p-decylbenzonitrile: isomorphous isonitrile/nitrile isomers ; _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _[local]_cod_cif_authors_sg_H-M 'P 21/m' loop_ _publ_author_name 'Britton, Doyle' 'Sowa Jr, John R.' 'Mann, Kent R.' _chemical_formula_moiety 'C17 H25 N' _chemical_formula_sum 'C17 H25 N' _chemical_formula_iupac 'C17 H25 N' _chemical_formula_weight 243.38 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 4.6642(12) _cell_length_b 7.831(2) _cell_length_c 20.607(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.130(10) _cell_angle_gamma 90.00 _cell_volume 752.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.074 _diffrn_ambient_temperature 173(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 C1 0.0163(4) 0.2500 1.03516(8) 0.0444(4) Uani d S 1 . . C N2 0.1757(3) 0.2500 0.99256(6) 0.0348(3) Uani d S 1 . . N C3 0.3717(3) 0.2500 0.94150(6) 0.0301(4) Uani d S 1 . . C C4 0.4675(2) 0.40436(15) 0.91720(5) 0.0333(3) Uani d . 1 . . C H4 0.394(2) 0.5105(15) 0.9357(4) 0.034(3) Uiso d . 1 . . H C5 0.6616(2) 0.40270(15) 0.86747(5) 0.0326(3) Uani d . 1 . . C H5 0.727(2) 0.5103(16) 0.8499(5) 0.039(3) Uiso d . 1 . . H C6 0.7598(3) 0.2500 0.84119(6) 0.0300(4) Uani d S 1 . . C C7 0.9508(3) 0.2500 0.78310(7) 0.0343(4) Uani d S 1 . . C H7 1.076(2) 0.3521(14) 0.7848(5) 0.039(3) Uiso d . 1 . . H C8 0.7741(3) 0.2500 0.71951(7) 0.0313(4) Uani d S 1 . . C H8 0.646(2) 0.3515(14) 0.7196(5) 0.037(3) Uiso d . 1 . . H C9 0.9539(3) 0.2500 0.65875(7) 0.0311(4) Uani d S 1 . . C H9 1.084(2) 0.3516(14) 0.6590(5) 0.037(3) Uiso d . 1 . . H C10 0.7736(3) 0.2500 0.59617(7) 0.0324(4) Uani d S 1 . . C H10 0.643(2) 0.3508(15) 0.5956(5) 0.040(3) Uiso d . 1 . . H C11 0.9507(3) 0.2500 0.53483(7) 0.0322(4) Uani d S 1 . . C H11 1.082(2) 0.3521(14) 0.5353(5) 0.039(3) Uiso d . 1 . . H C12 0.7700(3) 0.2500 0.47233(7) 0.0332(4) Uani d S 1 . . C H12 0.642(2) 0.3518(15) 0.4721(5) 0.041(3) Uiso d . 1 . . H C13 0.9488(3) 0.2500 0.41132(7) 0.0322(4) Uani d S 1 . . C H13 1.079(2) 0.3508(14) 0.4115(5) 0.036(3) Uiso d . 1 . . H C14 0.7697(3) 0.2500 0.34850(7) 0.0330(4) Uani d S 1 . . C H14 0.638(2) 0.3502(14) 0.3480(5) 0.038(3) Uiso d . 1 . . H C15 0.9467(3) 0.2500 0.28737(7) 0.0346(4) Uani d S 1 . . C H15 1.078(2) 0.3515(14) 0.2881(5) 0.041(3) Uiso d . 1 . . H C16 0.7633(4) 0.2500 0.22568(8) 0.0461(5) Uani d S 1 . . C H16B 0.635(3) 0.3539(17) 0.2245(6) 0.066(4) Uiso d . 1 . . H H16A 0.881(4) 0.2500 0.1867(9) 0.053(5) Uiso d S 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 C1 0.0453(10) 0.0451(10) 0.0430(10) 0.000 0.0078(8) 0.000 N2 0.0316(7) 0.0402(8) 0.0325(7) 0.000 -0.0005(6) 0.000 C3 0.0254(8) 0.0399(9) 0.0248(8) 0.000 -0.0007(6) 0.000 C4 0.0336(6) 0.0349(6) 0.0314(6) 0.0033(5) -0.0010(5) -0.0020(5) C5 0.0321(6) 0.0348(6) 0.0308(6) -0.0021(5) -0.0023(5) 0.0038(5) C6 0.0238(8) 0.0404(9) 0.0256(8) 0.000 -0.0041(6) 0.000 C7 0.0276(9) 0.0456(10) 0.0297(8) 0.000 -0.0005(7) 0.000 C8 0.0277(9) 0.0383(9) 0.0279(8) 0.000 0.0009(6) 0.000 C9 0.0275(9) 0.0376(9) 0.0282(8) 0.000 0.0009(6) 0.000 C10 0.0288(9) 0.0392(9) 0.0292(8) 0.000 0.0019(6) 0.000 C11 0.0290(9) 0.0381(9) 0.0294(8) 0.000 0.0022(6) 0.000 C12 0.0300(9) 0.0397(9) 0.0301(9) 0.000 0.0021(7) 0.000 C13 0.0278(9) 0.0378(9) 0.0310(8) 0.000 0.0015(6) 0.000 C14 0.0307(9) 0.0368(9) 0.0314(8) 0.000 0.0011(7) 0.000 C15 0.0345(10) 0.0382(9) 0.0311(9) 0.000 0.0032(7) 0.000 C16 0.0500(12) 0.0585(12) 0.0298(10) 0.000 0.0006(8) 0.000 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 C1 N2 . 1.1616(18) ? N2 C3 . 1.4072(18) ? C3 C4 . 1.3858(13) ? C3 C4 4_565 1.3858(13) ? C4 C5 . 1.3808(15) ? C4 H4 . 0.979(11) ? C5 C6 . 1.3939(13) ? C5 H5 . 0.969(12) ? C6 C5 4_565 1.3939(13) ? C6 C7 . 1.506(2) ? C7 C8 . 1.5342(19) ? C7 H7 . 0.989(11) ? C8 C9 . 1.521(2) ? C8 H8 . 0.995(11) ? C9 C10 . 1.5255(19) ? C9 H9 . 1.001(11) ? C10 C11 . 1.523(2) ? C10 H10 . 0.997(11) ? C11 C12 . 1.5252(19) ? C11 H11 . 1.007(11) ? C12 C13 . 1.523(2) ? C12 H12 . 0.995(11) ? C13 C14 . 1.527(2) ? C13 H13 . 0.995(11) ? C14 C15 . 1.520(2) ? C14 H14 . 0.996(11) ? C15 C16 . 1.518(2) ? C15 H15 . 1.003(11) ? C16 H16B . 1.009(13) ? C16 H16A . 0.979(18) ? _cod_database_code 2013980