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_1577031
_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         'C27 H57 B11 N2 Si2'
_chemical_formula_sum            'C27 H57 B11 N2 Si2'
_chemical_formula_weight         584.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-09-24
_audit_creation_method           'CIF-fill 1.6i (K.Radacki, 2005-25)'
_audit_update_record
;
2025-11-20 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.080(2)
_cell_angle_beta                 91.634(2)
_cell_angle_gamma                101.979(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3302(3)
_cell_length_b                   11.9721(2)
_cell_length_c                   28.1532(6)
_cell_measurement_reflns_used    14527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.1760
_cell_measurement_theta_min      3.9370
_cell_volume                     3733.00(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 44.119a 64-bit (release 12-08-2025))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.968
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     44.00 124.00   0.50    0.12    --   77.08  15.00-180.00  160
  2  \w     39.00 106.00   0.50    0.12    --   58.58  15.00  30.00  134
  3  \w     44.00 124.00   0.50    0.12    --   77.08  15.00  90.00  160
  4  \w     39.00 106.00   0.50    0.12    --   58.58  15.00  90.00  134
  5  \w     32.00  93.00   0.50    0.12    --   77.08-112.00  30.00  122
  6  \w     20.00  84.00   0.50    0.12    --   58.58-126.00  60.00  128
  7  \w     32.00  93.00   0.50    0.12    --   77.08-112.00  60.00  122
  8  \w     32.00  93.00   0.50    0.12    --   77.08-112.00   0.00  122
  9  \w     32.00  93.00   0.50    0.12    --   77.08-112.00-120.00  122
 10  \w     20.00  84.00   0.50    0.12    --   58.58-126.00-120.00  128
 11  \w   -107.00 -31.00   0.50    0.12    --  -60.24 -15.00 150.00  152
 12  \w   -107.00 -31.00   0.50    0.12    --  -60.24 -15.00 150.00  152
 13  \w   -122.00 -42.00   0.50    0.12    --  -75.17 -15.00 150.00  160
 14  \w   -122.00 -42.00   0.50    0.12    --  -75.17 -15.00-120.00  160
 15  \w   -122.00 -42.00   0.50    0.12    --  -75.17 -15.00-120.00  160
 16  \w    -85.00 -15.00   0.50    0.12    --  -60.24 126.00-120.00  140
 17  \w    -95.00 -25.00   0.50    0.12    --  -69.82 126.00 -60.00  140
 18  \w    -92.00 -30.00   0.50    0.12    --  -75.17 112.00-120.00  124
 19  \w    -95.00 -25.00   0.50    0.12    --  -69.82 126.00  30.00  140
 20  \w    -95.00 -25.00   0.50    0.12    --  -69.82 126.00  90.00  140
 21  \w    -92.00 -30.00   0.50    0.12    --  -75.17 112.00  90.00  124
 22  \w     58.00  83.00   0.50    0.05    --   58.58-125.00 -60.00   50
 23  \w     58.00  83.00   0.50    0.05    --   58.58-125.00 -60.00   50
 24  \w     39.00 106.00   0.50    0.05    --   58.58  15.00 -30.00  134
 25  \w     39.00 106.00   0.50    0.05    --   58.58  15.00 150.00  134
;
_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      -0.0518609000
_diffrn_orient_matrix_UB_12      0.0568245000
_diffrn_orient_matrix_UB_13      0.0418780000
_diffrn_orient_matrix_UB_21      0.0302184000
_diffrn_orient_matrix_UB_22      0.1158081000
_diffrn_orient_matrix_UB_23      -0.0246362000
_diffrn_orient_matrix_UB_31      -0.1254538000
_diffrn_orient_matrix_UB_32      -0.0259674000
_diffrn_orient_matrix_UB_33      -0.0252587000
_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  0.0658
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20426
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.559
_diffrn_reflns_theta_min         3.142
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_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          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         20426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0495P)^2^+1.5278P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18418
_reflns_number_total             20426
_reflns_threshold_expression     'I > 2\s(I)'
_twin_dimensionality             triperiodic
_twin_formation_mechanism        gt
_twin_morphology                 polysynthetic
_twin_special_details
;
 
 Component 2 rotated by -179.9952\% 
 around [0.00 -0.00 1.00] (reciprocal) or [0.08 0.06 0.99] (direct)
;
_cod_data_source_file            d6sc01836j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1577031--1577035.cif.'
_cod_database_code               1577031
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              38145