An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin; Chemical science 15 (2024) 8404–8413; doi:10.1039/d4sc01391c

data_1571532
_publ_section_title
;
 An unprecedented roll-off ratio in high-performing red TADF OLED emitters
 featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              8404
_journal_page_last               8413
_journal_paper_doi               10.1039/d4sc01391c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C45 H36 N2 O2'
_chemical_formula_sum            'C45 H36 N2 O2'
_chemical_formula_weight         636.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4231(4)
_cell_length_b                   13.6228(4)
_cell_length_c                   44.3130(18)
_cell_measurement_reflns_used    1373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.14
_cell_measurement_theta_min      1.99
_cell_volume                     6895.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.537
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_av_unetI/netI     0.2491
_diffrn_reflns_Laue_measured_fraction_full 0.537
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            90340
_diffrn_reflns_point_group_measured_fraction_full 0.537
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         52.136
_diffrn_reflns_theta_min         1.994
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.8370
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.261
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_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00044(8)
_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   0.975
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.2581
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.2068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1373
_reflns_number_total             3357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01391c2.cif
_cod_data_source_block           MMG0250_0m
_cod_depositor_comments
'Adding full bibliography for 1571528--1571532.cif.'
_cod_database_code               1571532
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.915
_shelxl_version_number           2014-3
_shelx_res_checksum              78081