Organic Field-Effect Transistors from Solution-Deposited Functionalized Acenes with Mobilities as High as 1 cm2/V.s
Marcia M. Payne; Sean R. Parkin; John E. Anthony; Chung-Chen Kuo; Thomas N. Jackson; Journal of the American Chemical Society 127 (2005) 4986–4987; doi:10.1021/ja042353u

data_4111607
_publ_section_title
;
 Organic Field-Effect Transistors from Solution-Deposited Functionalized
 Acenes with Mobilities as High as 1 cm2/V.s
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4986
_journal_page_last               4987
_journal_paper_doi               10.1021/ja042353u
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C34 H38 S2 Si2'
_chemical_formula_weight         566.94
_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                98.1442(11)
_cell_angle_beta                 94.5289(11)
_cell_angle_gamma                103.9183(10)
_cell_formula_units_Z            1
_cell_length_a                   6.73180(10)
_cell_length_b                   7.2511(2)
_cell_length_c                   16.6950(4)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     777.59(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6718
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       plate
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .325
_refine_diff_density_min         -.241
_refine_diff_density_rms         .057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+0.3598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2941
_reflns_number_total             3566
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja042353usi20041220_104655_2.cif
_cod_data_source_block           k04014
_cod_database_code               4111607