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_7234565
_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         'C36 H24 N6'
_chemical_formula_sum            'C36 H24 N6'
_chemical_formula_weight         540.61
_chemical_melting_point          247
_chemical_name_common            TPM-TPB
_chemical_name_systematic        1,3,5-tri(3-(pyrimidin-5-yl)phenyl)benzene
_chemical_properties_physical    no
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 102.006(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.250(8)
_cell_length_b                   9.163(6)
_cell_length_c                   23.928(15)
_cell_measurement_temperature    296(2)
_cell_volume                     2842(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD detector'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12917
_diffrn_reflns_theta_full        21.92
_diffrn_reflns_theta_max         21.92
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method Sublimation
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0585
_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^)+(0.1346P)^2^+0.4509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2034
_reflns_number_gt                2526
_reflns_number_total             3393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-1482.cif
_cod_data_source_block           tpb2015003a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7234565