Teaching an old acceptor new tricks: rationally employing 2,1,3-benzothiadiazole as input to design a highly efficient red thermally activated delayed fluorescence emitter
Fan Ni; Zhongbin Wu; Zece Zhu; Tianheng Chen; Kailong Wu; Cheng Zhong; Kebin An; Danqing Wei; Dongge Ma; Chuluo Yang; Journal of Materials Chemistry C 5 (2017) 1363–1368; doi:10.1039/C7TC00025A

data_7235173
_publ_section_title
;
 Teaching an old acceptor new tricks: rationally employing
 2,1,3-benzothiadiazole as input to design a highly efficient red
 thermally activated delayed fluorescence emitter
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1363
_journal_page_last               1368
_journal_paper_doi               10.1039/C7TC00025A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C36 H30 N4 S'
_chemical_formula_weight         550.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 120.844(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.456(9)
_cell_length_b                   7.923(2)
_cell_length_c                   17.551(7)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.36
_cell_volume                     3158.6(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10403
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.793
_exptl_absorpt_coefficient_mu    0.132
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1496P)^2^+2.2543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
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_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2360
_reflns_number_total             3050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1363.cif
_cod_data_source_block           nf0123010a_sqd
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235173
_shelx_hkl_checksum              19402