A dual-locked triarylamine donor enables high-performance deep-red/NIR thermally activated delayed fluorescence organic light-emitting diodes.
Wang, Hui; Chen, Jia-Xiong; Zhou, Lu; Zhang, Xi; Yu, Jia; Wang, Kai; Zhang, Xiao-Hong; Materials horizons 10 (2023) 2997–3004; doi:10.1039/d3mh00445g

data_1569622
_publ_section_title
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 A dual-locked triarylamine donor enables high-performance deep-red/NIR
 thermally activated delayed fluorescence organic light-emitting diodes.
;
_journal_issue                   8
_journal_name_full               'Materials horizons'
_journal_page_first              2997
_journal_page_last               3004
_journal_paper_doi               10.1039/d3mh00445g
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C40 H23 N5'
_chemical_formula_sum            'C40 H23 N5'
_chemical_formula_weight         573.63
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                65.736(2)
_cell_angle_beta                 85.602(3)
_cell_angle_gamma                81.263(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8738(5)
_cell_length_b                   14.2252(9)
_cell_length_c                   16.4821(11)
_cell_measurement_reflns_used    7019
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.363
_cell_measurement_theta_min      2.898
_cell_volume                     1452.04(17)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16681
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         2.526
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0649 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.9407. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0520P)^2^+0.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4721
_reflns_number_total             5869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3mh00445g2.cif
_cod_data_source_block           12_0m
_cod_database_code               1569622
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C3(H3), C24(H24), C25(H25), C19(H19), C27(H27), C28(H28), C20(H20),
 C30(H30), C12(H12), C15(H15), C5(H5), C34(H34), C33(H33), C40(H40), C13(H13),
 C31(H31), C14(H14), C36(H36), C32(H32), C39(H39), C38(H38), C37(H37)
;
_olex2_submission_special_instructions 'No special instructions were received'