Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole
Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose; IUCrJ 5 (2018) –; doi:10.1107/S2052252518011685

data_1549947
_publ_section_title
;
 Conformational aspects of polymorphs and phases of
 2-propyl-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           LQ5016SUP1
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252518011685
_journal_volume                  5
_journal_year                    2018
_chemical_formula_analytical     'C10 H12 N2'
_chemical_formula_moiety         'C10 H12 N2'
_chemical_formula_structural     'C10 H12 N2'
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_chemical_melting_point          431.6
_chemical_name_common            '2-propyl-1H-benzimidazole '
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2ac'
_symmetry_space_group_name_H-M   'P c a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.99566(12)
_cell_length_b                   21.5226(3)
_cell_length_c                   9.89820(12)
_cell_measurement_temperature    380
_cell_volume                     1916.39(4)
_diffrn_ambient_temperature      380
_diffrn_detector                 'lineal detector'
_diffrn_detector_type            'PSD STOE'
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'Stadip Stoe'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a-1-'
_diffrn_radiation_wavelength     1.54051
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             688
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        39.990
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        3500
_pd_meas_scan_method             \w-scan
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        39.99
_pd_proc_2theta_range_min        5
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0385
_pd_proc_ls_prof_wR_expected     0.0395
_pd_proc_ls_prof_wR_factor       0.0505
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.11
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     77
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0499
_refine_ls_shift/su_mean         0.0041
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0448
_refine_ls_wR_factor_gt          0.0415
_cod_data_source_file            lq5016.cif
_cod_data_source_block           IIHT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               1549947