High-Efficiency Nondoped Near-Ultraviolet Organic Light-Emitting Diodes Based on Spiro Luminogens with High-Lying Reverse Intersystem Crossing
Zeng, Jiajie; Hao, Guoxia; Wu, Xing; Dong, Xiaobing; Guo, Tingxuan; Tang, Ben Zhong; Zhao, Zujin; Materials Horizons  (2025) –; doi:10.1039/D5MH01721A

data_1576358
_publ_section_title
;
 High-Efficiency Nondoped Near-Ultraviolet Organic Light-Emitting Diodes
 Based on Spiro Luminogens with High-Lying Reverse Intersystem Crossing
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH01721A
_journal_year                    2025
_chemical_formula_moiety         'C38 H22 N2'
_chemical_formula_sum            'C38 H22 N2'
_chemical_formula_weight         506.57
_chemical_name_systematic        SFIAC-PCN-2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2025-09-05 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.030(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2560(3)
_cell_length_b                   9.9188(2)
_cell_length_c                   19.2402(4)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6800
_cell_measurement_theta_min      3.7820
_cell_volume                     2474.21(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_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    -59.00 -26.00   0.50    0.50    --    1.00 -72.00-180.00   66
  2  \w    -13.00  59.00   0.50    0.50    --    1.00  38.00 120.00  144
  3  \w     62.00  90.00   0.50    0.50    --    1.00  38.00 120.00   56
  4  \w     -2.00  94.00   0.50    1.14    --    5.00  72.00-120.00  192
  5  \w   -167.00 -87.00   0.50    1.14    -- -100.10 -19.00 -30.00  160
  6  \w   -185.00-144.00   0.50    1.14    -- -100.10 -72.00-180.00   82
  7  \w   -114.00 -15.00   0.50    1.14    -- -100.10  72.00 -30.00  198
  8  \w   -113.00 -11.00   0.50    1.14    -- -100.10  19.00 150.00  204
  9  \w   -114.00 -15.00   0.50    1.14    -- -100.10  57.00-120.00  198
 10  \w    -89.00 -35.00   0.50    1.14    -- -100.10  72.00-120.00  108
 11  \w   -110.00 -67.00   0.50    1.14    -- -100.10  72.00-150.00   86
 12  \w   -117.00 -91.00   0.50    1.14    -- -100.10 -57.00 120.00   52
 13  \w   -102.00 -29.00   0.50    1.14    -- -100.10  72.00 -90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0589608000
_diffrn_orient_matrix_UB_12      -0.1250013000
_diffrn_orient_matrix_UB_13      -0.0174747000
_diffrn_orient_matrix_UB_21      -0.0699666000
_diffrn_orient_matrix_UB_22      -0.0910841000
_diffrn_orient_matrix_UB_23      0.0344149000
_diffrn_orient_matrix_UB_31      -0.0758997000
_diffrn_orient_matrix_UB_32      -0.0134419000
_diffrn_orient_matrix_UB_33      -0.0722280000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13347
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.158
_diffrn_reflns_theta_min         3.715
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0394P)^2^+0.7974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4162
_reflns_number_total             4837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01721a2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               1576358
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.914
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C11(H11), C15(H15), C17(H17), C19(H19),
 C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37)
;
_shelx_res_checksum              55490
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.157
_oxdiff_exptl_absorpt_empirical_full_min 0.899