The Dynamic Chemistry of the Boron-Nitrogen Bond
Frateloreto, Federico; Capocasa, Giorgio; De Angelis, Martina; Sandri, Greta; Lanzalunga, Osvaldo; Massera, Chiara; Di Stefano, Stefano; Chemical Science  (2025) –; doi:10.1039/D5SC07665J

data_1576324
_publ_section_title
;
 The Dynamic Chemistry of the Boron-Nitrogen Bond
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07665J
_journal_year                    2025
_chemical_formula_moiety         ' 'C17 H14 B N O2'
_chemical_formula_sum            'C17 H14 B N O2'
_chemical_formula_weight         275.10
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-12-30 deposited with the CCDC.	2025-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                89.935(2)
_cell_angle_beta                 89.950(2)
_cell_angle_gamma                81.3700(10)
_cell_formula_units_Z            8
_cell_length_a                   9.38750(10)
_cell_length_b                   9.5728(2)
_cell_length_c                   31.7125(9)
_cell_measurement_reflns_used    10234
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.996
_cell_measurement_theta_min      2.787
_cell_volume                     2817.56(10)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11089
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.996
_diffrn_reflns_theta_min         2.787
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.753577
_exptl_absorpt_correction_T_min  0.622101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G. M. (2012). TWINABS 2012/1. Bruker, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chlorofom/hexane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         11089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0484P)^2^+0.6555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10457
_reflns_number_total             11089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07665j2.cif
_cod_data_source_block           12
_cod_database_code               1576324
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              4468