An effective design strategy for thermally activated delayed fluorescence emitters with aggregation-induced emission to enable sky-blue OLEDs that achieve an EQE of nearly 30.
Dai, Hui; Liang, Yaohui; Long, Xiang; Tang, Tianyi; Xie, Haozhi; Ma, Zhiwei; Li, Gaoyu; Yang, Zhan; Zhao, Juan; Chi, Zhenguo; Chemical science 16 (2024) 156–162; doi:10.1039/d4sc06613h

data_1573236
_publ_section_title
;
 An effective design strategy for thermally activated delayed fluorescence
 emitters with aggregation-induced emission to enable sky-blue OLEDs that
 achieve an EQE of nearly 30.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              156
_journal_page_last               162
_journal_paper_doi               10.1039/d4sc06613h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C37 H24 N2 O'
_chemical_formula_sum            'C37 H24 N2 O'
_chemical_formula_weight         512.58
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.448(14)
_cell_angle_beta                 93.423(14)
_cell_angle_gamma                90.73(2)
_cell_formula_units_Z            2
_cell_length_a                   6.499(3)
_cell_length_b                   11.218(4)
_cell_length_c                   17.798(8)
_cell_measurement_reflns_used    475
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      43.02
_cell_measurement_theta_min      3.46
_cell_volume                     1284.1(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17318
_diffrn_reflns_theta_full        59.78
_diffrn_reflns_theta_max         59.78
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5666
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7539.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0120(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                3319
_reflns_number_total             5672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc06613h2.cif
_cod_data_source_block           b24051503a0247_0m
_cod_depositor_comments
'Adding full bibliography for 1573236--1573237.cif.'
_cod_database_code               1573236
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.05) H3(0.053) H4(0.049) H5(0.044) H9(0.043) H10(0.042)
 H15(0.045) H16(0.048) H17(0.047) H18(0.044) H20(0.046) H21(0.047) H23(0.045)
 H24(0.044) H27(0.053) H28(0.058) H29(0.064) H30(0.064) H31(0.053) H33(0.047)
 H34(0.057) H35(0.061) H36(0.059) H37(0.047)
 Fixed X: H2(0.741) H3(0.6781) H4(0.3892) H5(0.1604) H9(0.338) H10(0.0283)
 H15(-0.4747) H16(-0.7024) H17(-0.6344) H18(-0.3419) H20(0.8881) H21(1.0828)
 H23(0.5774) H24(0.3795) H27(1.1529) H28(1.0464) H29(0.7352) H30(0.5339)
 H31(0.6433) H33(0.1659) H34(0.2202) H35(-0.0002) H36(-0.2818) H37(-0.3313)
 Fixed Y: H2(0.8652) H3(1.0663) H4(1.161) H5(1.0565) H9(0.5202) H10(0.5103)
 H15(0.9647) H16(0.8393) H17(0.6369) H18(0.5517) H20(0.7207) H21(0.5904)
 H23(0.3827) H24(0.5148) H27(0.2141) H28(0.0965) H29(0.1327) H30(0.2929)
 H31(0.4148) H33(1.0179) H34(1.2261) H35(1.3448) H36(1.2564) H37(1.0483)
 Fixed Z: H2(0.3516) H3(0.3948) H4(0.3478) H5(0.256) H9(0.1532) H10(0.0782)
 H15(0.0625) H16(-0.0203) H17(-0.0528) H18(-0.0005) H20(0.271) H21(0.3357)
 H23(0.347) H24(0.2847) H27(0.4464) H28(0.5353) H29(0.591) H30(0.5606)
 H31(0.4738) H33(0.077) H34(0.1009) H35(0.1757) H36(0.2241) H37(0.2036)
;
_olex2_submission_special_instructions 'No special instructions were received'