<i>cis</i>-(±)-Phenyl[2,4,5-tri-2-pyridyl-4,5-dihydroimidazol-1-yl]methanone
Campos-Gaxiola, José J.; Aguirre, Gerardo; Parra-Hake, Miguel; Acta Crystallographica Section E 63 (2007) o3126–o3127; doi:10.1107/S1600536807026414

data_2214373
_publ_section_title
<i>cis</i>-(+-)-Phenyl[2,4,5-tri-2-pyridyl-4,5-dihydroimidazol-1-yl]methanone
_journal_coeditor_code           PK2022
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3126
_journal_page_last               o3127
_journal_paper_doi               10.1107/S1600536807026414
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H19 N5 O'
_chemical_formula_moiety         'C25 H19 N5 O'
_chemical_formula_sum            'C25 H19 N5 O'
_chemical_formula_weight         405.45
_chemical_name_systematic
;
cis-(+-)-Phenyl[2,4,5-tri-2-pyridyl-4,5-dihydroimidazol-1-yl]methanone
;
_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           SHELXL97
_cell_angle_alpha                108.65(4)
_cell_angle_beta                 93.56(3)
_cell_angle_gamma                99.84(4)
_cell_formula_units_Z            2
_cell_length_a                   8.004(3)
_cell_length_b                   10.085(4)
_cell_length_c                   13.432(4)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      4.6
_cell_volume                     1004.2(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        13.67
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                1931
_reflns_number_total             3483
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2022.cif
_cod_data_source_block           I
_cod_database_code               2214373
_cod_database_fobs_code          2214373