3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-benzo[d]imidazol-3-ium bromide
Ibrahim, Halliru; Zamisa, Sizwe J.; Bala, Muhammad D.; Ntola, Pinkie; Friedrich, Holger B.; IUCrData 9 (2024) x241168–; doi:10.1107/S2414314624011684

data_1573569
_publ_section_title
;
 3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-benzo[d]imidazol-3-ium bromide
;
_journal_coeditor_code           HB4498
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241168
_journal_paper_doi               10.1107/S2414314624011684
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C15 H14 N3 O3 +, Br -'
_chemical_formula_moiety         'C15 H14 N3 O3 +, Br -'
_chemical_formula_sum            'C15 H14 Br N3 O3'
_chemical_formula_weight         364.20
_chemical_name_common
;
3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1H-1,3-benzodiazol-3-ium bromide
;
_chemical_name_systematic
;
3-(2-Hydroxyethyl)-1-(4-nitrophenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-3-ium
bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.77080(10)
_cell_length_b                   17.2107(2)
_cell_length_c                   12.3465(2)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.37
_cell_volume                     1424.09(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
APEX2 (Bruker, 2010)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2013</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_min         2.044
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+0.8714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                3006
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4498.cif
_cod_data_source_block           I
_cod_database_code               1573569
_shelx_estimated_absorpt_t_min   0.457
_shelx_estimated_absorpt_t_max   0.704
_shelx_hkl_checksum              39267
_shelx_res_checksum              99123