Oxadiazole based bipolar host materials employing planarized triarylamine donors for RGB PHOLEDs with low efficiency roll-off
Paul Kautny; Daniel Lumpi; Yanping Wang; Antoine Tissot; Johannes Bintinger; Ernst Horkel; Berthold Stoger; Christian Hametner; Hans Hagemann; Dongge Ma; Johannes Fröhlich; Journal of Materials Chemistry C 2 (2014) 2069–2081; doi:10.1039/C3TC32338B

data_7233645
_publ_section_title
;
 Oxadiazole based bipolar host materials employing planarized triarylamine
 donors for RGB PHOLEDs with low efficiency roll-off
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2069
_journal_page_last               2081
_journal_paper_doi               10.1039/C3TC32338B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C46 H28 N4 O S2'
_chemical_formula_weight         716.9
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6992(7)
_cell_length_b                   8.3716(3)
_cell_length_c                   49.404(2)
_cell_measurement_reflns_used    26958
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.5
_cell_volume                     6906.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_structure_refinement  'JANA2006 (Petricek et al., 2006)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            124623
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.3784
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
'  7850 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.68
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    225
_refine_ls_number_parameters     955
_refine_ls_number_reflns         15888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.0427
_refine_ls_shift/su_mean         0.0044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                12304
_reflns_number_total             15888
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6906.7(5)
_cod_original_sg_symbol_Hall     'P -2xabc;-2yab;2zc'
_cod_original_formula_sum        'C46 H28 N4 O1 S2'
_cod_database_code               7233645