The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to Improve the Performance of Thermally Activated Delayed Fluorescence Organic Light Emitting Diodes.
Dos Santos, Paloma Lays; Chen, Dongyang; Rajamalli, Pachaiyappan; Matulaitis, Tomas; Cordes, David B.; Slawin, Alexandra M. Z.; Jacquemin, Denis; Zysman-Colman, Eli; Samuel, Ifor D. W.; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b16952

data_4516236
_publ_section_title
;
 The use of Pyrimidine and Pyrazine Bridges as a Design Strategy to
 Improve the Performance of Thermally Activated Delayed Fluorescence
 Organic Light Emitting Diodes.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b16952
_journal_year                    2019
_chemical_formula_moiety         'C48 H52 N6 O2 S, 2(C6 H5 Cl)'
_chemical_formula_sum            'C60 H62 Cl2 N6 O2 S'
_chemical_formula_weight         1002.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-13
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.153(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.920(3)
_cell_length_b                   27.276(5)
_cell_length_c                   16.301(3)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.90
_cell_volume                     5299.9(19)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_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    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1982
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         1.864
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.58
_refine_ls_extinction_coef       0.0065(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1395
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0708P)^2^+111.7742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3642
_refine_ls_wR_factor_ref         0.3652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4508
_reflns_number_total             4834
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            am9b16952_si_003.cif
_cod_data_source_block           pDTCz-DPmS
_cod_database_code               4516236
_shelx_res_checksum              45883
_shelx_hkl_checksum              38802