2-(Quinoxalin-2-yl)-1-[2-(quinoxalin-2-yl)methyl]-1<i>H</i>-benzimidazole
Ling Xie; Gang Liu; Yan Wang; Ji-De Wang; Acta Crystallographica Section E 63 (2007) o1708–o1709; doi:10.1107/S1600536807010240

data_2213063
_publ_section_title
;
 2-(Quinoxalin-2-yl)-1-[2-(quinoxalin-2-yl)methyl]-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           XU2211
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1708
_journal_page_last               o1709
_journal_paper_doi               10.1107/S1600536807010240
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C24 H16 N6'
_chemical_formula_moiety         'C24 H16 N6'
_chemical_formula_sum            'C24 H16 N6'
_chemical_formula_weight         388.43
_chemical_melting_point          511
_chemical_name_systematic
;
2-(Quinoxalin-2-yl)-1-[2-(quinoxalin-2-yl)methyl]-1H-benzimidazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.2350(10)
_cell_angle_beta                 92.859(2)
_cell_angle_gamma                96.397(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8336(3)
_cell_length_b                   11.2430(6)
_cell_length_c                   13.2527(9)
_cell_measurement_reflns_used    7800
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     917.54(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9088
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                3551
_reflns_number_total             4169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2211.cif
_cod_data_source_block           I
_cod_database_code               2213063
_cod_database_fobs_code          2213063