The pK<sub>a</sub> values of N-aryl imidazolinium salts, their higher homologues, and formamidinium salts in dimethyl sulfoxide.
Konstandaras, Nicholas; Dunn, Michelle H.; Luis, Ena T.; Cole, Marcus L.; Harper, Jason B.; Organic & biomolecular chemistry 18 (2020) 1910–1917; doi:10.1039/d0ob00036a

data_7157355
_publ_section_title
;
 The pK<sub>a</sub> values of N-aryl imidazolinium salts, their higher
 homologues, and formamidinium salts in dimethyl sulfoxide.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1910
_journal_page_last               1917
_journal_paper_doi               10.1039/d0ob00036a
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C19.50 H26 Cl I N2'
_chemical_formula_sum            'C19.5 H26 Cl I N2'
_chemical_formula_weight         450.77
_chemical_name_common            '166-B.HI half dichloromethane solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-12-20 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.7010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6780(5)
_cell_length_b                   26.8240(8)
_cell_length_c                   11.0601(3)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.533
_cell_measurement_theta_min      1.668
_cell_volume                     4067.9(2)
_computing_cell_refinement       'Bruker Apex II software'
_computing_data_collection       'Bruker Apex II software'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2010'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18215
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         1.668
_diffrn_source                   'Bruker Quazar Multilayer Optics'
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       'trapezoid plate'
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0248P)^2^+5.9758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4646
_reflns_number_total             5670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00036a2.cif
_cod_data_source_block           21
_cod_depositor_comments
'Adding full bibliography for 7157354--7157355.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19.50 H26 Cl I N2'
_cod_database_code               7157355
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2014-3
_shelx_res_checksum              95990