New multifunctional phenanthroimidazole-phosphine oxide hybrids for high-performance red, green and blue electroluminescent devices
Kai Wang; Shipan Wang; Jinbei Wei; Shanyong Chen; Dong Liu; Yu Liu; Yue Wang; Journal of Materials Chemistry C 2 (2014) 6817–6826; doi:10.1039/C4TC00749B

data_7233828
_publ_section_title
;
 New multifunctional phenanthroimidazole-phosphine oxide hybrids for
 high-performance red, green and blue electroluminescent devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6817
_journal_page_last               6826
_journal_paper_doi               10.1039/C4TC00749B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C39 H29 N2 O2 P'
_chemical_formula_weight         588.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.121(2)
_cell_length_b                   16.819(3)
_cell_length_c                   16.495(3)
_cell_measurement_temperature    296(2)
_cell_volume                     3077.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29437
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9541
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3646
_reflns_number_total             7007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-6817.cif
_cod_data_source_block           wk0625-2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7233828