Optically Triggered Planarization of Boryl-Substituted Phenoxazine: Another Horizon of TADF Molecules and High-Performance OLEDs.
Chen, Deng-Gao; Lin, Tzu-Chieh; Chen, Chi-Lin; Chen, Yi-Ting; Chen, Yi-An; Lee, Gene-Hsiang; Chou, Pi-Tai; Liao, Chia-Wei; Chiu, Po-Chen; Chang, Chih-Hao; Lien, Yi-Jyun; Chi, Yun; ACS applied materials & interfaces 10 (2018) 12886–12896; doi:10.1021/acsami.8b00053

data_4515393
_publ_section_title
;
 Optically Triggered Planarization of Boryl-Substituted Phenoxazine:
 Another Horizon of TADF Molecules and High-Performance OLEDs.
;
_journal_issue                   15
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              12886
_journal_page_last               12896
_journal_paper_doi               10.1021/acsami.8b00053
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C36 H34 B N O'
_chemical_formula_weight         507.45
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.2797(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1953(2)
_cell_length_b                   13.2886(2)
_cell_length_c                   16.2248(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      2.80
_cell_volume                     2768.90(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         3.441
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0615P)^2^+0.9923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4650
_reflns_number_total             5240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b00053_si_003.cif
_cod_data_source_block           ic17930
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4515393
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.940
_shelx_res_checksum              42999
_shelx_hkl_checksum              12140