#------------------------------------------------------------------------------ #$Date: 2020-05-01 09:15:03 +0300 (Fri, 01 May 2020) $ #$Revision: 251362 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557982.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_1557982 loop_ _publ_author_name 'Carlsen, Per H. J.' 'Jorgensen, Kare B.' 'Gautun, Odd Reidar' 'Jagner, Susan' 'Hakansson, Mikael' _publ_section_title ; Transition States in the Crystalline Phase? Thermal Rearrangements of Solid 4H-1,2,4-Triazoles ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 676 _journal_page_last 682 _journal_paper_doi 10.3891/acta.chem.scand.49-0676 _journal_volume 49 _journal_year 1995 _chemical_formula_sum 'C15 H13 N3' _chemical_formula_weight 235.3 _chemical_name_common ; 4-Methy1-3,5-dipheny1-4H-1,2,4-triazole ; _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 11.345(5) _cell_length_b 26.057(2) _cell_length_c 4.057(2) _cell_volume 1199.3(8) _diffrn_ambient_temperature 295 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.074 _exptl_crystal_density_diffrn 1.30 _exptl_crystal_F_000 496 _refine_ls_number_parameters 85 _refine_ls_number_reflns 513 _refine_ls_R_factor_gt 0.037 _refine_ls_wR_factor_gt 0.041 _cod_data_source_file Acta-Chem-Scand-1995-49-676.cif _cod_data_source_block 1 _cod_original_cell_volume 1199.2(8) _cod_database_code 1557982 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N Uiso 0.3678(2) 0.25000 0.5344(8) 1.000 0.0355(13) . . . . N2 N Uiso 0.5340(2) 0.27682(7) 0.3100(6) 1.000 0.0469(13) . . . . C1 C Uiso 0.2594(3) 0.25000 0.7300(10) 1.000 0.042(3) . . . . C2 C Uiso 0.4337(2) 0.29160(10) 0.4450(7) 1.000 0.0380(13) . . . . C3 C Uiso 0.3996(2) 0.34550(10) 0.4907(7) 1.000 0.0380(13) . . . . C4 C Uiso 0.2876(2) 0.36310(10) 0.4067(8) 1.000 0.0481(13) . . . . C5 C Uiso 0.2605(3) 0.41450(10) 0.4388(9) 1.000 0.056(3) . . . . C6 C Uiso 0.3430(3) 0.44860(10) 0.5530(10) 1.000 0.062(3) . . . . C7 C Uiso 0.4538(3) 0.43160(10) 0.6392(9) 1.000 0.062(3) . . . . C8 C Uiso 0.4822(3) 0.38020(10) 0.6070(8) 1.000 0.052(3) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 N1 C2 127.15(14) . . . yes C1 N1 C2 127.15(14) . . 8_555 yes C2 N1 C2 105.1(2) . . 8_555 yes N2 N2 C2 107.0(2) 8_555 . . yes N1 C2 N2 110.5(2) . . . yes N1 C2 C3 125.5(2) . . . yes N2 C2 C3 124.0(2) . . . yes C2 C3 C4 121.6(2) . . . no C2 C3 C8 119.3(2) . . . no C4 C3 C8 119.1(2) . . . no C3 C4 C5 120.0(3) . . . no C4 C5 C6 120.6(3) . . . no C5 C6 C7 120.0(3) . . . no C6 C7 C8 120.0(3) . . . no C3 C8 C7 120.4(3) . . . no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.464(5) . . yes N1 C2 1.366(3) . . yes N1 C2 1.366(3) . 8_555 yes N2 C2 1.320(3) . . yes N2 N2 1.398(3) . 8_555 yes C2 C3 1.469(4) . . no C3 C4 1.393(3) . . no C3 C8 1.385(4) . . no C4 C5 1.380(4) . . no C5 C6 1.371(5) . . no C6 C7 1.378(5) . . no C7 C8 1.384(4) . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N1 C2 N2 171.1(3) . . . . no C1 N1 C2 C3 -8.8(5) . . . . no C2 N1 C2 N2 -0.2(3) 8_555 . . . no C2 N1 C2 C3 179.9(3) 8_555 . . . no N2 N2 C2 N1 0.1(3) 8_555 . . . no N2 N2 C2 C3 -180.0(2) 8_555 . . . no C2 N2 N2 C2 0.0(3) . . 8_555 8_555 no N1 C2 C3 C4 -46.4(4) . . . . no N1 C2 C3 C8 136.4(3) . . . . no N2 C2 C3 C4 133.7(3) . . . . no N2 C2 C3 C8 -43.5(4) . . . . no C2 C3 C4 C5 -177.0(3) . . . . no C8 C3 C4 C5 0.2(5) . . . . no C2 C3 C8 C7 177.3(3) . . . . no C4 C3 C8 C7 0.0(5) . . . . no C3 C4 C5 C6 0.0(5) . . . . no C4 C5 C6 C7 -0.5(6) . . . . no C5 C6 C7 C8 0.7(6) . . . . no C6 C7 C8 C3 -0.5(5) . . . . no