1,4-Hydroboration Reactions of Electron-Poor Aromatic Rings by N-Heterocyclic Carbene Boranes.
Dai, Wen; Geib, Steven J.; Curran, Dennis P.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00490

data_4134522
_publ_section_title
;
 1,4-Hydroboration Reactions of Electron-Poor Aromatic Rings by
 N-Heterocyclic Carbene Boranes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00490
_journal_year                    2020
_chemical_formula_sum            'C29 H31 B N4'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0183
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_diffrn_reflns_theta_min         3.633
_diffrn_source                   'Bruker X8 Prospector Ultra Cu IMuS'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.230
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_exptl_crystal_size_min          0.170
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4381
_reflns_number_total             4647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00490_si_003.cif
_cod_data_source_block           wendai011419
_cod_database_code               4134522
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.890
_shelx_estimated_absorpt_t_max   0.917
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