1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole hemihydrate
Gayathri, P.; Thiruvalluvar, A.; Srinivasan, N.; Jayabharathi, J.; Butcher, R. J.; Acta Crystallographica Section E 66 (2010) o2776–; doi:10.1107/S1600536810039784

data_2227609
_publ_section_title
;
 1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole
 hemihydrate
;
_journal_coeditor_code           HG2722
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2776
_journal_paper_doi               10.1107/S1600536810039784
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H20 N2, 0.5H2 O'
_chemical_formula_moiety         'C19 H20 N2, 0.5(H2 O)'
_chemical_formula_sum            'C19 H21 N2 O0.5'
_chemical_formula_weight         285.38
_chemical_melting_point          415
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1<i>H</i>-imidazole hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7611(2)
_cell_length_b                   11.5467(2)
_cell_length_c                   16.6563(2)
_cell_measurement_reflns_used    5434
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.5319
_cell_measurement_theta_min      5.1671
_cell_volume                     3223.58(8)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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 0.971
_diffrn_measurement_device_type  'Oxford Diffraction 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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7791
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.17
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'prism '
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0758P)^2^+2.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                2630
_reflns_number_total             3193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2722.cif
_cod_data_source_block           I
_cod_database_code               2227609
_cod_database_fobs_code          2227609