Stepwise BN bond cleavage by isocyanides: access to the 3-azaborole structural motif
Xiang, Libo; Kwan, Ka Ho; Jing, Yi; Wang, Junyi; Matler, Alexander; Chen, Xuenian; Lin, Zhenyang; Ye, Qing; Chemical Science  (2026) –; doi:10.1039/D6SC01836J

data_1577032
_publ_section_title
;
 Stepwise B[triple bond, length as m-dash]N bond cleavage by isocyanides:
 access to the 3-azaborole structural motif.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10053
_journal_page_last               10060
_journal_paper_doi               10.1039/d6sc01836j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C38 H61 B11 N4 Si2'
_chemical_formula_sum            'C38 H61 B11 N4 Si2'
_chemical_formula_weight         748.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-10-24
_audit_creation_method           'CIF-fill 1.4o (K.Radacki, 2005-23)'
_audit_update_record
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7127(2)
_cell_length_b                   25.3195(3)
_cell_length_c                   13.17870(10)
_cell_measurement_reflns_used    25605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5840
_cell_measurement_theta_min      3.4820
_cell_volume                     4447.07(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)''
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     20.00  86.00   0.50    0.07    --   58.45-126.00 -90.00  132
  2  \w     16.00  66.00   0.50    0.07    --   58.45 -95.00   0.00  100
  3  \w     16.00  66.00   0.50    0.07    --   58.45 -95.00 -60.00  100
  4  \w    -88.00 -14.00   0.50    0.07    --  -60.36 126.00  90.00  148
  5  \w     24.00  99.00   0.50    0.07    --   71.26-126.00-120.00  150
  6  \w    -92.00 -31.00   0.50    0.07    --  -76.37 112.00  90.00  122
  7  \w    -92.00 -31.00   0.50    0.07    --  -76.37 112.00  30.00  122
  8  \w   -127.00 -40.00   0.50    0.07    --  -76.37 -15.00   0.00  174
  9  \w   -127.00 -40.00   0.50    0.07    --  -76.37 -15.00 -60.00  174
 10  \w     46.00 133.00   0.50    0.07    --   82.26  15.00-180.00  174
 11  \w     37.00  93.00   0.50    0.07    --   82.26-112.00   0.00  112
 12  \w     40.00  90.00   0.50    0.07    --   82.26 -95.00  60.00  100
 13  \w     37.00  93.00   0.50    0.07    --   82.26-112.00 -30.00  112
 14  \w     37.00  93.00   0.50    0.07    --   82.26-112.00 120.00  112
 15  \w     40.00  90.00   0.50    0.07    --   82.26 -95.00   0.00  100
 16  \w     37.00  93.00   0.50    0.07    --   82.26-112.00 -60.00  112
 17  \w     37.00  93.00   0.50    0.07    --   82.26-112.00  60.00  112
 18  \w     43.00  78.00   0.50    0.07    --   82.26-112.00 -90.00   70
 19  \w     38.00  63.00   0.50    0.07    --   82.26-112.00-180.00   50
 20  \w     55.00 123.00   0.50    0.07    --   82.26  15.00 -60.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0441177000
_diffrn_orient_matrix_UB_12      0.0362597000
_diffrn_orient_matrix_UB_13      -0.0933571000
_diffrn_orient_matrix_UB_21      0.0988588000
_diffrn_orient_matrix_UB_22      0.0315260000
_diffrn_orient_matrix_UB_23      0.0212638000
_diffrn_orient_matrix_UB_31      0.0406329000
_diffrn_orient_matrix_UB_32      -0.0373226000
_diffrn_orient_matrix_UB_33      -0.0727196000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.821
_diffrn_reflns_theta_min         3.491
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0527P)^2^+1.8070P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7737
_reflns_number_total             8850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01836j2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 1577031--1577035.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1577032
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              86365