Rational utilization of intramolecular and intermolecular hydrogen bonds to achieve desirable electron transporting materials with high mobility and high triplet energy
Xiaojun Yin; Dongcheng Chen; Qiming Peng; Yepeng Xiang; Guohua Xie; Zece Zhu; Cheng Zhong; Feng Li; Shijian Su; Chuluo Yang; Journal of Materials Chemistry C 4 (2016) 1482–1489; doi:10.1039/C5TC04198H

data_7234564
_publ_section_title
;
 Rational utilization of intramolecular and intermolecular hydrogen bonds
 to achieve desirable electron transporting materials with high mobility
 and high triplet energy
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1482
_journal_page_last               1489
_journal_paper_doi               10.1039/C5TC04198H
_journal_volume                  4
_journal_year                    2016
_chemical_compound_source        no
_chemical_formula_moiety         'C33 H21 N9'
_chemical_formula_sum            'C33 H21 N9'
_chemical_formula_weight         543.59
_chemical_melting_point          332
_chemical_name_common            TPM-TAZ
_chemical_name_systematic
2,4,6-tris(3-(pyrimidin-5-yl)phenyl)-1,3,5-triazine
_chemical_properties_physical    no
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.641(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.689(6)
_cell_length_b                   7.276(4)
_cell_length_c                   28.901(15)
_cell_measurement_temperature    296(2)
_cell_volume                     2660(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20589
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.016
_diffrn_reflns_theta_min         1.810
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0555
_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^)+(0.1014P)^2^+0.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4154
_reflns_number_total             6457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-1482.cif
_cod_data_source_block           YIN-TAZ001A
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234564
_shelx_res_checksum              3103
_shelx_hkl_checksum              90307