The annular tautomerism of 4(5)-phenylimidazole
Claramunt, Rosa M.; Santa María, María Dolores; Infantes, Lourdes; Cano, Félix H.; Elguero, José; Journal of the Chemical Society, Perkin Transactions 2  (2002) 564–; doi:10.1039/b109079h

data_7204276
_publ_contact_author
;
     'Dr. Infantes'
     Instituto de Qu\'imica-F\'isica Rocasolano.CSIC
     Dpto. de Cristalograf\'ia
     Serrano, 119
     E-28028 Madrid
     Spain
;
_publ_section_title
;
 The annular tautomerism of 4(5)-phenylimidazole
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              564
_journal_paper_doi               10.1039/b109079h
_journal_year                    2002
_chemical_formula_moiety         'C9 H8 N2'
_chemical_formula_sum            'C9 H8 N2'
_chemical_formula_weight         144.18
_chemical_name_systematic        4-phenylimidazole
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             01-00-03
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   20.627(2)
_cell_length_b                   20.627(2)
_cell_length_c                   9.7660(10)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.8
_cell_measurement_theta_min      4.2
_cell_volume                     3598.5(6)
_computing_cell_refinement       'LSUCRE (D.E.Appleman)'
_computing_data_collection       'Seifert XRD3000-S'
_computing_data_reduction        xtal_DIFDAT_SORTRF_ADDREF
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'xtal_CRYLSQ (S.R.Hall et al)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Seifert XRD3000-S diffractometer'
_diffrn_measurement_method       \w/2\s
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Cu K/a'
_diffrn_radiation_type           xray_synch
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .071
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2489
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         66.46
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .58
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .532
_refine_diff_density_min         -.484
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       13995(894)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .905
_refine_ls_goodness_of_fit_obs   .907
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_obs          .05
_refine_ls_shift/esd_max         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '  'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]''
_refine_ls_wR_factor_all         .06
_refine_ls_wR_factor_obs         .058
_reflns_d_resolution_high        .841
_reflns_d_resolution_low         10.313
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_observed          665
_reflns_number_total             705
_reflns_observed_criterion       refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            b109079h.txt
_cod_data_source_block           4-phenylimidazole
_cod_original_cell_volume        3598.5(8)
_cod_original_sg_symbol_Hall     r_3_-2"c
_cod_original_sg_symbol_H-M      R_3_c:h
_cod_database_code               7204276