3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-imidazol-3-ium bromide
Ibrahim, Halliru; Zamisa, Sizwe J.; Bala, Muhammad D.; Ntola, Pinkie; Friedrich, Holger B.; IUCrData 9 (2024) x241138–; doi:10.1107/S2414314624011386

data_1573366
_publ_section_title
;
 3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-imidazol-3-ium bromide
;
_journal_coeditor_code           TK4113
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x241138
_journal_paper_doi               10.1107/S2414314624011386
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C11 H12 N3 O3 +, Br-'
_chemical_formula_moiety         'C11 H12 N3 O3, Br'
_chemical_formula_sum            'C11 H12 Br N3 O3'
_chemical_formula_weight         314.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.290(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4352(4)
_cell_length_b                   12.2697(11)
_cell_length_c                   15.5936(10)
_cell_measurement_reflns_used    6616
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      3.32
_cell_volume                     1231.22(16)
_computing_cell_refinement
;
<i>COSMO</i> (Bruker, 2010)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2013</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9019
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.587
_diffrn_reflns_theta_min         2.612
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       slab
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.225
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.081(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0076P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                2930
_reflns_number_total             3051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4113.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c '
_cod_database_code               1573366
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.652
_shelx_hkl_checksum              37439
_shelx_res_checksum              24446