2-(4-Fluorophenyl)-1-(4-methylphenyl)-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
Rosepriya, S.; Thiruvalluvar, A.; Sathishkumar, R.; Jayabharathi, J.; Öztürk Yildirim, Sema; Butcher, R.J.; Acta Crystallographica Section E 68 (2012) o2880–; doi:10.1107/S1600536812037592

data_2236157
_publ_section_title
;
 2-(4-Fluorophenyl)-1-(4-methylphenyl)-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
;
_journal_coeditor_code           CV5332
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2880
_journal_paper_doi               10.1107/S1600536812037592
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H19 F N2'
_chemical_formula_moiety         'C28 H19 F N2'
_chemical_formula_structural     'C28 H19 F N2'
_chemical_formula_sum            'C28 H19 F N2'
_chemical_formula_weight         402.45
_chemical_melting_point          494
_chemical_name_common            phenanthro[9,10-d]imidazole
_chemical_name_systematic
;
2-(4-Fluorophenyl)-1-(4-methylphenyl)-1<i>H</i>-
phenanthro[9,10-<i>d</i>]imidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.1150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1809(2)
_cell_length_b                   10.7654(2)
_cell_length_c                   18.4871(3)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.2942
_cell_measurement_theta_min      4.1031
_cell_volume                     2014.68(6)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8155
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.48
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0517P)^2^+0.6604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                3619
_reflns_number_total             4054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5332.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236157
_cod_database_fobs_code          2236157