Synthesis, crystal structure, solid-state optical property and C–H activation of sp3 carbon of highly-stable 1-(2′,6′-dimesitylphenyl)-2,3,4,5-tetraphenylborole
Himeno, Ryoji; Ito, Shunichiro; Tanaka, Kazuo; Chujo, Yoshiki; New Journal of Chemistry 45 (2021) 22569–22573; doi:10.1039/D1NJ04666G

data_7061063
_publ_section_title
;
 Synthesis, crystal structure, solid-state optical property and C--H
 activation of sp3 carbon of highly-stable
 1-(2&#x2032;,6&#x2032;-dimesitylphenyl)-2,3,4,5-tetraphenylborole
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22569
_journal_page_last               22573
_journal_paper_doi               10.1039/D1NJ04666G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C52 H45 B, 0.5(C6 H14)'
_chemical_formula_sum            'C55 H52 B'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.690(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    93(2)
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_cell_volume                     4111.1(3)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2017)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2017)'
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'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
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'ShelXle (J. Appl. Cryst., 44, (2011) 1281-1284.)'
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_diffrn_ambient_temperature      93(2)
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_diffrn_measurement_method       'oscillation method'
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9366
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_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0852
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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^)+(0.0542P)^2^+1.4564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7061061--7061063.cif.'
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