Aromaticity transfer in an annulated 1,4,2-diazaborole: facile access to <i>C</i><sub>s</sub> symmetric 1,4,2,5-diazadiborinines.
Pattathil, Vignesh; Pranckevicius, Conor; Chemical communications (Cambridge, England) 60 (2024) 7705–7708; doi:10.1039/d4cc02414a

data_7133275
_publ_section_title
;
 Aromaticity transfer in an annulated 1,4,2-diazaborole: facile access to
 <i>C</i><sub>s</sub> symmetric 1,4,2,5-diazadiborinines.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7705
_journal_page_last               7708
_journal_paper_doi               10.1039/d4cc02414a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C26 H28 B2 Cl3 N3'
_chemical_formula_weight         510.48
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-02-07 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51292
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.380
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_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
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_refine_diff_density_max         1.411
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7806
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0588P)^2^+2.5882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6768
_reflns_number_total             7806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02414a2.cif
_cod_data_source_block           cp030_a
_cod_depositor_comments
'Adding full bibliography for 7133270--7133276.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133275
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              41015
_shelx_hkl_checksum              7564