Isomer dependent molecular packing and carrier mobility of N-phenylcarbazole–phenanthro[9,10-d]imidazole based materials as hosts for efficient electrophosphorescence devices
Li, Zhiqiang; Cheng, Zong; Lin, Jianyan; Xie, Ning; Li, Chenglong; Yang, Guochun; Wang, Yue; Journal of Materials Chemistry C 7 (2019) 13486–; doi:10.1039/C9TC04522H

data_7238005
_publ_section_title
;
 Isomer dependent molecular packing and carrier mobility of
 N-phenylcarbazole--phenanthro[9,10-d]imidazole based materials as hosts
 for efficient electrophosphorescence devices
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13486
_journal_paper_doi               10.1039/C9TC04522H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         C45H29N3
_chemical_formula_sum            'C45 H29 N3'
_chemical_formula_weight         611.71
_chemical_name_common            PI22PPCz
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-27 deposited with the CCDC.	2019-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.052(2)
_cell_length_b                   14.186(3)
_cell_length_c                   21.411(4)
_cell_measurement_reflns_used    6815
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.03
_cell_volume                     3051.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 4.1'
_computing_publication_material  'Mercury 4.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick 2013)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26267
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0650
_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^)+(0.0629P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3472
_reflns_number_total             6811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc04522h2.cif
_cod_data_source_block           PI22PPCz
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7238005
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              51151