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_1576359
_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         506.612
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-11-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.312(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.530(4)
_cell_length_b                   22.584(3)
_cell_length_c                   7.8603(8)
_cell_measurement_reflns_used    1172
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      19.36
_cell_measurement_theta_min      2.74
_cell_volume                     5227.2(11)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.1521
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9989
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34177
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9989
_diffrn_reflns_theta_full        21.9662
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       needle
_exptl_crystal_F_000             2113.154
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4116
_refine_diff_density_min         -0.4345
_refine_diff_density_rms         0.0985
_refine_ls_d_res_high            0.9500
_refine_ls_d_res_low             17.9201
_refine_ls_goodness_of_fit_ref   1.0051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     727
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0048
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              30
_reflns_limit_h_min              -31
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                3823
_reflns_number_total             6385
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5mh01721a2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        5227.1(10)
_cod_database_code               1576359
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Restrained distances
 C12B-H12B = C16B-H16B
 0.87 with sigma of 0.02
 H12B-H16B
 1.91 with sigma of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A),
 C16A(H16A), C17A(H17A), C19A(H19A), C21A(H21A), C22A(H22A), C24A(H24A),
 C25A(H25A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C4B(H4B), C5B(H5B), C6B(H6B), C9B(H9B),
 C10B(H10B), C11B(H11B), C17B(H17B), C19B(H19B), C21B(H21B), C22B(H22B),
 C24B(H24B), C25B(H25B), C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B),
 C34B(H34B), C35B(H35B), C36B(H36B), C37B(H37B)
;
_olex2_submission_special_instructions 'No special instructions were received'