Toward Achieving Single-Molecule White Electroluminescence from Dual Emission of Fluorescence and Phosphorescence
Chen, Hao; Deng, Yihua; Zhu, Xiangyu; Wang, Lu; Lv, Lei; Wu, Xiaoxi; Li, Zijie; Shi, Qinqin; Peng, Aidong; Peng, Qian; Shuai, Zhigang; Zhao, Zujin; Chen, Huajie; Huang, Hui; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00710

data_4003541
_publ_section_title
;
 Toward Achieving Single-Molecule White Electroluminescence from Dual
 Emission of Fluorescence and Phosphorescence
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00710
_journal_year                    2020
_chemical_formula_sum            'C23 H13.5 N O S'
_chemical_formula_weight         351.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.8272(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2132(2)
_cell_length_b                   15.7432(6)
_cell_length_c                   17.4235(7)
_cell_measurement_temperature    273(2)
_cell_volume                     1698.25(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44116
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    0.202
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             730
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+1.0447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2840
_reflns_number_total             3900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c00710_si_002.cif
_cod_data_source_block           20180702
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H13.50 N O S'
_cod_database_code               4003541
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8336
_shelx_hkl_checksum              50052