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_7131291
_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         'C43 H34 N4, 2(Cl)'
_chemical_formula_sum            'C43 H34 Cl2 N4'
_chemical_formula_weight         677.64
_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   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                90
_cell_angle_beta                 100.7860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7869(3)
_cell_length_b                   14.6254(3)
_cell_length_c                   18.9250(4)
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      68.43
_cell_measurement_theta_min      3.85
_cell_volume                     3476.70(13)
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50145
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.427
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.6190
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0005(3)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0822
_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^)+(0.1597P)^2^+2.2434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4140
_reflns_number_total             6382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06978d2.cif
_cod_data_source_block           WDE0056_10B_A_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131291
_shelx_estimated_absorpt_t_min   0.619
_shelx_estimated_absorpt_t_max   0.734
_shelxl_version_number           2014-3
_shelx_res_checksum              45303
_shelx_hkl_checksum              82076