Transforming delayed fluorescence into blue-shifted phosphorescence in aminoboranes <i>via</i> oxygen-to-sulfur substitution on the donor amine.
Muhammed Munthasir, Akkarakkaran Thayyil; Jena, Satyam; Thilagar, Pakkirisamy; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4577–4588; doi:10.1039/d4dt03200d

data_7717863
_publ_section_title
;
 Transforming delayed fluorescence into blue-shifted phosphorescence in
 aminoboranes <i>via</i> oxygen-to-sulfur substitution on the donor amine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4577
_journal_page_last               4588
_journal_paper_doi               10.1039/d4dt03200d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C28 H26 B N O'
_chemical_formula_weight         403.31
_chemical_name_systematic
10-(bis(2,6-dimethylphenyl)boraneyl)-10H-phenoxazine
_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-2016/4
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.6820(10)
_cell_angle_beta                 103.8100(10)
_cell_angle_gamma                104.2210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6034(2)
_cell_length_b                   10.4382(3)
_cell_length_c                   12.1561(3)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      1.8
_cell_volume                     1102.05(5)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            22883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1053P)^2^+0.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5131
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03200d2.cif
_cod_data_source_block           BNO
_cod_depositor_comments          'Adding full bibliography for 7717863.cif.'
_cod_database_code               7717863
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              12396