A Cyclic Triphenylamine Dimer for Organic Field-Effect Transistors with High Performance
Yabin Song; Chong'an Di; Xiaodi Yang; Shouping Li; Wei Xu; Yunqi Liu; Lianming Yang; Zhigang Shuai; Deqing Zhang; Daoben Zhu; Journal of the American Chemical Society 128 (2006) 15940–15941; doi:10.1021/ja064726s

data_4111200
_publ_section_title
;
 A Cyclic Triphenylamine Dimer for Organic Field-Effect Transistors with
 High Performance
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15940
_journal_page_last               15941
_journal_paper_doi               10.1021/ja064726s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C40 H30 N2'
_chemical_formula_weight         538.66
_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                103.890(3)
_cell_angle_beta                 105.111(3)
_cell_angle_gamma                90.892(3)
_cell_formula_units_Z            2
_cell_length_a                   10.642(2)
_cell_length_b                   10.657(2)
_cell_length_c                   13.974(3)
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.2820
_cell_measurement_theta_min      2.6844
_cell_volume                     1480.1(5)
_computing_cell_refinement       'SMART BRUKER MOL ANAL Res Tool V5.618'
_computing_data_collection       'SMART BRUKER MOL ANAL Res Tool V5.618'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8320
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.759208
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       Plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0583P)^2^+0.3235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                4038
_reflns_number_total             5904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064726ssi20060713_123828.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        1480.0(5)
_cod_database_code               4111200