The investigation of the steric hindrance of anilines by means of reactions with PCl<sub>3</sub> and BCl<sub>3</sub>.
Němec, Vlastimil; Samsonov, Maksim A.; Růžičková, Zdeňka; Vrána, Jan; Růžička, Aleš; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11845–11856; doi:10.1039/d5dt01182e

data_7719058
_publ_section_title
;
 The investigation of the steric hindrance of anilines by means of
 reactions with PCl<sub>3</sub> and BCl<sub>3</sub>.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11845
_journal_page_last               11856
_journal_paper_doi               10.1039/d5dt01182e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C51 H60 B N'
_chemical_formula_sum            'C51 H60 B N'
_chemical_formula_weight         697.81
_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
_audit_creation_method           'APEX4 v2021.10-0'
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.423(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0477(9)
_cell_length_b                   15.1836(6)
_cell_length_c                   17.3378(9)
_cell_measurement_reflns_used    135171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1
_cell_volume                     4365.2(4)
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            117260
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         1.819
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0745P)^2^+1.0827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5804
_reflns_number_total             8109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01182e3.cif
_cod_data_source_block           mo_jvr240229N1
_cod_depositor_comments
'Adding full bibliography for 7719051--7719060.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719058
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.997
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.920
;
_shelx_res_checksum              84612
_shelx_hkl_checksum              59454