V-shaped donor–acceptor organic emitters. A new approach towards efficient TADF OLED devices
Derkowski, Wojciech; Kumar, Dharmandra; Gryber, Tomasz; Wagner, Jakub; Morawiak, Maja; Kochman, Michał Andrzej; Kubas, Adam; Data, Przemysław; Lindner, Marcin; Chemical Communications 59 (2023) 2815–2818; doi:10.1039/D2CC06978D

data_7131290
_publ_section_title
;
 V-shaped donor--acceptor organic emitters. A new approach towards
 efficient TADF OLED devices
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2815
_journal_page_last               2818
_journal_paper_doi               10.1039/D2CC06978D
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C42 H32 N4'
_chemical_formula_sum            'C42 H32 N4'
_chemical_formula_weight         592.71
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                83.888(2)
_cell_angle_beta                 74.717(2)
_cell_angle_gamma                67.2760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7776(3)
_cell_length_b                   11.7310(3)
_cell_length_c                   13.5047(3)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.35
_cell_measurement_theta_min      3.39
_cell_volume                     1519.17(7)
_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 0.953
_diffrn_measured_fraction_theta_max 0.909
_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  0.0655
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24599
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.348
_diffrn_reflns_theta_min         3.393
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9180
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless-yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0703P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3130
_reflns_number_total             5269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06978d2.cif
_cod_data_source_block           WDE0053_10B_0m
_cod_database_code               7131290
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2014-3
_shelx_res_checksum              95487
_shelx_hkl_checksum              57958