2-(3-Nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-3-ium chloride
Cui, Li-Jing; Acta Crystallographica Section E 64 (2008) o1987–; doi:10.1107/S160053680803002X

data_2219563
_publ_section_title
;
 2-(3-Nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-3-ium chloride
;
_journal_coeditor_code           DN2374
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1987
_journal_paper_doi               10.1107/S160053680803002X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H16 N3 O2 +, Cl -'
_chemical_formula_moiety         'C21 H16 N3 O2 +, Cl -'
_chemical_formula_sum            'C21 H16 Cl N3 O2'
_chemical_formula_weight         377.82
_chemical_name_systematic
;
2-(3-Nitrophenyl)-4,5-diphenyl-1<i>H</i>-imidazol-3-ium chloride
;
_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                91.97(3)
_cell_angle_beta                 90.15(3)
_cell_angle_gamma                95.84(3)
_cell_formula_units_Z            4
_cell_length_a                   9.7265(19)
_cell_length_b                   12.364(3)
_cell_length_c                   15.511(3)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1058
_cell_measurement_theta_min      2.4744
_cell_volume                     1854.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18693
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear, Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                5351
_reflns_number_total             8132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2374.cif
_cod_data_source_block           I
_cod_database_code               2219563
_cod_database_fobs_code          2219563