2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-benzimidazole
Jayamoorthy, K.; Rosepriya, S.; Thiruvalluvar, A.; Jayabharathi, J.; Butcher, R. J.; Acta Crystallographica Section E 68 (2012) o2708–; doi:10.1107/S1600536812035155

data_2236661
_publ_section_title
;
 2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           TK5141
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2708
_journal_paper_doi               10.1107/S1600536812035155
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C19 H13 F N2'
_chemical_formula_moiety         'C19 H13 F N2'
_chemical_formula_structural     'C19 H13 F N2'
_chemical_formula_sum            'C19 H13 F N2'
_chemical_formula_weight         288.31
_chemical_melting_point          369
_chemical_name_common            benzimidazole
_chemical_name_systematic
;
2-(4-Fluorophenyl)-1-phenyl-1<i>H</i>-benzimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.187(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7527(4)
_cell_length_b                   10.1342(4)
_cell_length_c                   17.0211(6)
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      37.5641
_cell_measurement_theta_min      3.1248
_cell_volume                     1463.75(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.65
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                5352
_reflns_number_total             7347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236661
_cod_database_fobs_code          2236661