New semiconductors based on triphenylamine with macrocyclic architecture: synthesis, properties and applications in OFETs
Song, Yabin; Di, Chong-an; Xu, Wei; Liu, Yunqi; Zhang, Deqing; Zhu, Daoben; Journal of Materials Chemistry 17 (2007) 4483–; doi:10.1039/b708887f

data_7203045
_publ_section_title
;
 New semiconductors based on triphenylamine with macrocyclic
 architecture: synthesis, properties and applications in OFETs
;
_journal_issue                   42
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4483
_journal_paper_doi               10.1039/b708887f
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C48 H46 N2'
_chemical_formula_sum            'C48 H46 N2'
_chemical_formula_weight         650.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.502(14)
_cell_angle_beta                 78.733(16)
_cell_angle_gamma                69.532(13)
_cell_formula_units_Z            2
_cell_length_a                   10.514(2)
_cell_length_b                   11.309(3)
_cell_length_c                   16.393(5)
_cell_measurement_reflns_used    3827
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_cell_volume                     1788.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14931
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4531
_reflns_number_total             6984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708887f.txt
_cod_data_source_block           2
_cod_original_cell_volume        1788.9(9)
_cod_database_code               7203045