2-(Naphthalen-1-yl)-1-phenyl-1<i>H</i>-benzimidazole benzene hemisolvate
Srinivasan, N.; Thiruvalluvar, A.; Rosepriya, S.; Prakash, S. M.; Butcher, R. J.; Acta Crystallographica Section E 70 (2014) o55–o56; doi:10.1107/S160053681303331X

data_2239166
_publ_section_title
;
 2-(Naphthalen-1-yl)-1-phenyl-1<i>H</i>-benzimidazole benzene hemisolvate
;
_journal_coeditor_code           JJ2179
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o55
_journal_page_last               o56
_journal_paper_doi               10.1107/S160053681303331X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C23 H16 N2, 0.5C6 H6'
_chemical_formula_moiety         'C23 H16 N2, 0.5(C6 H6)'
_chemical_formula_structural     'C23 H16 N2, 0.5(C6 H6)'
_chemical_formula_sum            'C26 H19 N2'
_chemical_formula_weight         359.43
_chemical_melting_point          392
_chemical_name_common            benzimidazole
_chemical_name_systematic
;
2-(Naphthalen-1-yl)-1-phenyl-1<i>H</i>-benzimidazole benzene hemisolvate
;
_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
_cell_angle_alpha                86.334(2)
_cell_angle_beta                 89.838(2)
_cell_angle_gamma                75.051(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5529(3)
_cell_length_b                   9.4517(3)
_cell_length_c                   11.8936(3)
_cell_measurement_reflns_used    15125
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      41.0067
_cell_measurement_theta_min      3.0178
_cell_volume                     926.94(5)
_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 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57784
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         41.104
_diffrn_reflns_theta_min         3.024
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), using a multifaceted
crystal model (Clark & Reid, 1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.7164
_exptl_crystal_size_mid          0.5880
_exptl_crystal_size_min          0.4166
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         12045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_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
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                9086
_reflns_number_total             12045
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2179sup1.cif
_cod_data_source_block           I
_cod_database_code               2239166
_cod_database_fobs_code          2239166