Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes.
Wong, Michael Y.; Krotkus, Simonas; Copley, Graeme; Li, Wenbo; Murawski, Caroline; Hall, David; Hedley, Gordon J.; Jaricot, Marie; Cordes, David B.; Slawin, Alexandra M. Z.; Olivier, Yoann; Beljonne, David; Muccioli, Luca; Moral, Monica; Sancho-Garcia, Juan-Carlos; Gather, Malte C.; Samuel, Ifor D. W.; Zysman-Colman, Eli; ACS applied materials & interfaces 10 (2018) 33360–33372; doi:10.1021/acsami.8b11136

data_4515328
_publ_section_title
;
 Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence
 Emitters for Organic Light-Emitting Diodes.
;
_journal_issue                   39
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33360
_journal_page_last               33372
_journal_paper_doi               10.1021/acsami.8b11136
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C46 H28 N6 O2'
_chemical_formula_sum            'C46 H28 N6 O2'
_chemical_formula_weight         696.77
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-03-29
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                85.4896(10)
_cell_angle_beta                 89.831(5)
_cell_angle_gamma                87.493(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9371(9)
_cell_length_b                   10.2665(16)
_cell_length_c                   16.5131(17)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    125
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      24.40
_cell_volume                     1677.8(3)
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27'
_computing_data_collection
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18031
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.299
_diffrn_reflns_theta_min         5.202
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             724.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.4287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5617
_reflns_number_total             5947
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            am8b11136_si_002.cif
_cod_data_source_block           2CzdOXDPh
_cod_database_code               4515328
_shelx_res_checksum              3997
_shelx_hkl_checksum              34615