Planarized B,N-phenylated dibenzoazaborine with a carbazole substructure: electronic impact of the structural constraint.
Ando, Mikinori; Sakai, Mika; Ando, Naoki; Hirai, Masato; Yamaguchi, Shigehiro; Organic & biomolecular chemistry 17 (2019) 5500–5504; doi:10.1039/c9ob00934e

data_7156856
_publ_section_title
;
 Planarized B,N-phenylated dibenzoazaborine with a carbazole substructure:
 electronic impact of the structural constraint.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5500
_journal_page_last               5504
_journal_paper_doi               10.1039/c9ob00934e
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C30 H24 B N'
_chemical_formula_sum            'C30 H24 B N'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      30.2540
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_cell_volume                     4289.35(14)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku PILATUS conversion
;
_diffrn_radiation_type           MoKa
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_number            40864
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.500
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_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
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_refine_diff_density_max         0.351
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_refine_ls_number_reflns         4915
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_refine_ls_R_factor_all          0.0453
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_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^)+(0.0556P)^2^+1.8982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4467
_reflns_number_total             4915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00934e2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7156856--7156857.cif.'
_cod_database_code               7156856
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              67093