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_1576325
_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         'C19 H19 B N2 O2'
_chemical_formula_sum            'C19 H19 B N2 O2'
_chemical_formula_weight         318.17
_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                95.418(2)
_cell_angle_beta                 92.689(2)
_cell_angle_gamma                98.505(2)
_cell_formula_units_Z            5
_cell_length_a                   10.3502(3)
_cell_length_b                   12.7006(3)
_cell_length_c                   16.1326(4)
_cell_measurement_reflns_used    2189
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      59.078
_cell_measurement_theta_min      2.756
_cell_volume                     2084.00(9)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Apex III (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics
;
 Mercury CSD 2023.3.1 (Macrae et al., 2006)
;
_computing_publication_material
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21188
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        59.078
_diffrn_reflns_theta_max         59.078
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/hexane'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0035(4)
_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   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0989
_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^)+(0.0652P)^2^+5.9376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2446
_refine_ls_wR_factor_ref         0.2557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4629
_reflns_number_total             5998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07665j2.cif
_cod_data_source_block           15
_cod_database_code               1576325
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              28935