2-[4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenyl]-1<i>H</i>-benzimidazole
Cheng, Long-Huai; Zheng, Zheng; Han, Zhi-Li; Wu, Zhi-Chao; Zhou, Hong-Ping; Acta Crystallographica Section E 68 (2012) o2890–; doi:10.1107/S1600536812037816

data_2236713
_publ_section_title
;
 2-[4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenyl]-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           XU5598
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2890
_journal_paper_doi               10.1107/S1600536812037816
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H11 N5'
_chemical_formula_moiety         'C15 H11 N5'
_chemical_formula_sum            'C15 H11 N5'
_chemical_formula_weight         261.29
_chemical_name_systematic
;
2-[4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenyl]-1<i>H</i>-benzimidazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.323(5)
_cell_length_b                   10.002(5)
_cell_length_c                   30.068(5)
_cell_measurement_reflns_used    2017
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.71
_cell_volume                     2503(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                1563
_reflns_number_total             2194
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5598.cif
_cod_data_source_block           I
_cod_database_code               2236713
_cod_database_fobs_code          2236713