1-(4-Methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
Mohandas, T.; Sathishkumar, R.; Jayabharathi, J.; Pasupathy, A.; Sakthivel, P.; Acta Crystallographica Section E 69 (2013) o710–; doi:10.1107/S1600536813009471

data_2237841
_publ_section_title
;
 1-(4-Methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
;
_journal_coeditor_code           GO2084
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o710
_journal_paper_doi               10.1107/S1600536813009471
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C29 H19 F3 N2'
_chemical_formula_moiety         'C29 H19 F3 N2'
_chemical_formula_sum            'C29 H19 F3 N2'
_chemical_formula_weight         452.46
_chemical_name_common
2-(4-(trifluoromethyl)phenyl)-1H-phenanthro[9,10-d]imidazole
_chemical_name_systematic
1-(4-Methylphenyl)-2-[4-(trifluoromethyl)phenyl]-1<i>H</i>-phenanthro[9,10-<i>d</i>]imidazole
_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                76.3970(10)
_cell_angle_beta                 73.490(2)
_cell_angle_gamma                86.185(5)
_cell_formula_units_Z            2
_cell_length_a                   8.113(3)
_cell_length_b                   11.733(5)
_cell_length_c                   12.713(2)
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.62
_cell_volume                     1127.7(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22540
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' block'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.379
_refine_ls_extinction_coef       0.022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         22540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0682
_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^)+(0.1257P)^2^+0.4620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                14735
_reflns_number_total             22540
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2084.cif
_cod_data_source_block           I
_cod_database_code               2237841
_cod_database_fobs_code          2237841