High Efficiency Nondoped Deep-Blue Organic Light Emitting Devices Based on Imidazole-π-triphenylamine Derivatives
Zhang, Ying; Lai, Shiu-Lun; Tong, Qing-Xiao; Lo, Ming-Fai; Ng, Tsz-Wai; Chan, Mei-Yee; Wen, Zhi-Chun; He, Jun; Jeff, Kc-Sham; Tang, Xiang-Lin; Liu, Wei-Min; Ko, Chi-Chiu; Wang, Peng-Fei; Lee, Chun-Sing; Chemistry of Materials 24 (2012) 61–; doi:10.1021/cm201789u

data_4001614
_publ_section_title
;
 High Efficiency Nondoped Deep-Blue Organic Light Emitting Devices Based
 on Imidazole-\p-triphenylamine Derivatives
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              61
_journal_paper_doi               10.1021/cm201789u
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C39 H27 N3'
_chemical_formula_weight         537.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.958(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6500(14)
_cell_length_b                   7.9259(7)
_cell_length_c                   21.0834(18)
_cell_measurement_reflns_used    1824
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3243
_cell_measurement_theta_min      2.8307
_cell_volume                     2835.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15349
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0101(13)
_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   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                2917
_reflns_number_total             4995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm201789u_si_003.cif
_cod_data_source_block           0404b
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4001614