Green and red phosphorescent organic light-emitting diodes with ambipolar hosts based on phenothiazine and carbazole moieties: photoelectrical properties, morphology and efficiency
Bagdžiūnas, Gintautas; Grybauskaitė, Gintarė; Kostiv, Nataliya; Ivaniuk, Khrystyna; Volyniuk, Dmytro; Lazauskas, Algirdas; RSC Adv. 6 (2016) 61544–; doi:10.1039/C6RA12692H

data_7225717
_publ_section_title
;
 Green and red phosphorescent organic light-emitting diodes with ambipolar
 hosts based on phenothiazine and carbazole moieties: photoelectrical
 properties, morphology and efficiency
;
_journal_issue                   66
_journal_name_full               'RSC Adv.'
_journal_page_first              61544
_journal_paper_doi               10.1039/C6RA12692H
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C41 H34 N4 O S2'
_chemical_formula_sum            'C47 H48 N6 O3 S2'
_chemical_formula_weight         662.87
_chemical_melting_point          552.0(10)
_chemical_name_systematic
'10,10?-(9-Ethyl-9H-carbazole-3,6-diyl)bis(10H-phenothiazine '
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                64.33(5)
_cell_angle_beta                 68.53(6)
_cell_angle_gamma                71.15(6)
_cell_formula_units_Z            4
_cell_length_a                   14.270(17)
_cell_length_b                   15.761(18)
_cell_length_c                   19.565(18)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.03
_cell_volume                     3619(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37794
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: N,N-dimethylphormamide and isopropanol'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     910
_refine_ls_number_reflns         16516
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3928
_reflns_number_gt                5225
_reflns_number_total             16516
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra12692h2.cif
_cod_data_source_block           GG05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '551-553' was changed to '552.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_formula_sum        C47H48N6O3S2
_cod_database_code               7225717