4,5-Dimethyl-1,2-diphenyl-1<i>H</i>-imidazole monohydrate
Gayathri, P.; Thiruvalluvar, A.; Saravanan, K.; Jayabharathi, J.; Butcher, R. J.; Acta Crystallographica Section E 66 (2010) o2219–; doi:10.1107/S1600536810030072

data_2228027
_publ_section_title
;
 4,5-Dimethyl-1,2-diphenyl-1<i>H</i>-imidazole monohydrate
;
_journal_coeditor_code           TK2693
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2219
_journal_paper_doi               10.1107/S1600536810030072
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H16 N2, H2 O'
_chemical_formula_moiety         'C17 H16 N2, H2 O'
_chemical_formula_structural     'C17 H16 N2, H2 O'
_chemical_formula_sum            'C17 H18 N2 O'
_chemical_formula_weight         266.33
_chemical_melting_point          375
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
4,5-Dimethyl-1,2-diphenyl-1<i>H</i>-imidazole monohydrate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   25.5498(2)
_cell_length_b                   25.5498(2)
_cell_length_c                   9.37920(10)
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.3788
_cell_measurement_theta_min      4.8917
_cell_volume                     6122.67(9)
_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    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.953
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8078
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.60
_diffrn_reflns_theta_min         4.90
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0876P)^2^+0.4988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                2610
_reflns_number_total             3109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2693.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2228027
_cod_database_fobs_code          2228027