A twisted phenanthroimidazole based molecule with high triplet energy as a host material for high efficiency phosphorescent OLEDs
Li, Chenglong; Li, Zhiqiang; Liang, Jixiong; Luo, Hao; Liu, Yu; Wei, Jinbei; Wang, Yue; Journal of Materials Chemistry C 6 (2018) 12888–; doi:10.1039/C8TC04218G

data_7237503
_publ_section_title
;
 A twisted phenanthroimidazole based molecule with high triplet energy as
 a host material for high efficiency phosphorescent OLEDs
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12888
_journal_paper_doi               10.1039/C8TC04218G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C54 H38 N4'
_chemical_formula_sum            'C54 H38 N4'
_chemical_formula_weight         740.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.65(3)
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                106.17(3)
_cell_formula_units_Z            4
_cell_length_a                   13.224(3)
_cell_length_b                   16.378(3)
_cell_length_c                   20.907(4)
_cell_measurement_reflns_used    23575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.04
_cell_volume                     4072.9(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30479
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.519
_exptl_crystal_size_min          0.299
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13819
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8825
_reflns_number_total             13819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc04218g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4072.8(17)
_cod_database_code               7237503
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              37099
_shelx_hkl_checksum              40479