Enhancing the reverse intersystem crossing (RISC) rates and efficiencies of MR-TADF emitters with a U-shaped molecular structure for solution-processed OLEDs.
Xu, Shipan; Liu, Wenping; Yan, An; Du, Xuyang; Sun, Yuanhui; Tao, Junfei; Zhou, Guijiang; Chen, Zhao; Yang, Xiaolong; Chemical science 16 (2025) 19956–19966; doi:10.1039/d5sc04507j

data_1575838
_publ_section_title
;
 Enhancing the reverse intersystem crossing (RISC) rates and efficiencies
 of MR-TADF emitters with a U-shaped molecular structure for
 solution-processed OLEDs.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19956
_journal_page_last               19966
_journal_paper_doi               10.1039/d5sc04507j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C H Cl3, C74 H66 B N3'
_chemical_formula_sum            'C75 H67 B Cl3 N3'
_chemical_formula_weight         1127.47
_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_block_doi                 10.5517/ccdc.csd.cc2pf038
_audit_creation_date             2024-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2025-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                104.317(2)
_cell_angle_beta                 109.622(2)
_cell_angle_gamma                92.396(2)
_cell_formula_units_Z            4
_cell_length_a                   16.5112(9)
_cell_length_b                   18.8723(10)
_cell_length_c                   21.3924(11)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.50
_cell_volume                     6026.7(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72681
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.453
_diffrn_reflns_theta_min         2.282
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1497 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         21977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0678
_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^)+(0.1191P)^2^+2.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15801
_reflns_number_total             21977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc04507j2.cif
_cod_data_source_block           cu_20240108_xsp_0m
_cod_depositor_comments
'Adding full bibliography for 1575837--1575838.cif.'
_cod_database_code               1575838
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=1-FVAR(1)
 Sof(C150)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C151)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C152)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C148(H148), C149(H149)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C30(H30), C34(H34), C36(H36), C37(H37), C39(H39), C42(H42),
 C44(H44), C56(H56), C58(H58), C61(H61), C63(H63), C64(H64), C75(H75), C76(H76),
  C77(H77), C78(H78), C81(H81), C82(H82), C83(H83), C84(H84), C87(H87),
 C88(H88), C90(H90), C91(H91), C93(H93), C94(H94), C95(H95), C97(H97), C98(H98),
  C99(H99), C103(H103), C107(H107), C109(H109), C110(H110), C112(H112),
 C115(H115), C117(H117), C130(H130), C132(H132), C135(H135), C137(H137),
 C138(H138)
3.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C150(H15D,H15E,H15F), C151(H15A,H15B,H15C), C152(H15G,
 H15H,H15I), C121(H12A,H12B,H12C), C122(H12G,H12H,H12I), C123(H12P,H12Q,H12R),
 C125(H12M,H12N,H12O), C126(H12D,H12E,H12F), C127(H12J,H12K,H12L), C141(H14P,
 H14Q,H14R), C142(H14M,H14N,H14O), C143(H14D,H14E,H14F), C145(H14B,H14A,H14C),
 C146(H14G,H14H,H14I), C147(H14J,H14K,H14L)
;
_shelx_res_checksum              61381
_olex2_submission_special_instructions 'No special instructions were received'