1-<i>n</i>-Butyl-2-(4'-fluorophenyl)-1<i>H</i>-benzimidazole-6-carbonitrile
Kazak, Canan; Yilmaz, Veysel T.; Goker, Hakan; Kus, Canan; Acta Crystallographica Section E 60 (2004) m819–m821; doi:10.1107/S1600536804011468

data_2203758
_publ_section_title
;
 1-<i>n</i>-Butyl-2-(4'-fluorophenyl)-1<i>H</i>-benzimidazole-6-carbonitrile
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m819
_journal_page_last               m821
_journal_paper_doi               10.1107/S1600536804011468
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H16 F N3'
_chemical_formula_moiety         'C18 H16 F N3'
_chemical_formula_sum            'C18 H16 F N3'
_chemical_formula_weight         293.34
_chemical_name_systematic
;
1-n-Butyl-2-(4'-fluorophenyl)-1H-benzimidazole-6-carbonitrile
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   18.0843(5)
_cell_length_b                   8.1980(14)
_cell_length_c                   21.4690(12)
_cell_measurement_reflns_used    15369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      0.00
_cell_volume                     3182.9(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        X-RED
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_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  0.1173
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.129
_refine_ls_extinction_coef       0.0088(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0453P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1791
_reflns_number_total             3216
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6041.cif
_cod_data_source_block           I
_cod_database_code               2203758
_cod_database_fobs_code          2203758