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_1573237
_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 H22 N2 O2'
_chemical_formula_sum            'C37 H22 N2 O2'
_chemical_formula_weight         526.56
_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             2024-04-16
_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                102.633(6)
_cell_angle_beta                 91.040(6)
_cell_angle_gamma                92.503(6)
_cell_formula_units_Z            2
_cell_length_a                   5.7116(5)
_cell_length_b                   12.3669(9)
_cell_length_c                   18.6670(14)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      32.3000
_cell_measurement_theta_min      3.0680
_cell_volume                     1284.87(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -14.00  12.00   1.00   75.00    --  -18.96 -77.00 -60.00   26
  2  \w    -97.00 -70.00   1.00   75.00    --  -18.96 178.00 -60.00   27
  3  \w    -29.00   7.00   1.00   75.00    --  -18.96 -77.00-150.00   36
  4  \w    -49.00  46.00   1.00   75.00    --   19.90 -57.00  60.00   95
  5  \w    -43.00  47.00   1.00   75.00    --   19.90 -57.00 -60.00   90
  6  \w     -1.00  90.00   1.00   75.00    --   19.90  57.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0164143000
_diffrn_orient_matrix_UB_12      0.0577626000
_diffrn_orient_matrix_UB_13      0.0058484000
_diffrn_orient_matrix_UB_21      0.1096089000
_diffrn_orient_matrix_UB_22      0.0111523000
_diffrn_orient_matrix_UB_23      0.0192852000
_diffrn_orient_matrix_UB_31      0.0563962000
_diffrn_orient_matrix_UB_32      0.0014739000
_diffrn_orient_matrix_UB_33      -0.0333385000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14566
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.946
_diffrn_reflns_theta_min         2.490
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.2868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4629
_reflns_number_total             8535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06613h2.cif
_cod_data_source_block           a24032102a0843
_cod_depositor_comments
'Adding full bibliography for 1573236--1573237.cif.'
_cod_database_code               1573237
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C37H22N2O2
_chemical_oxdiff_usercomment     CHON
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              64104
_shelx_hkl_checksum              63696
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.320
_oxdiff_exptl_absorpt_empirical_full_min 0.366