Organic n-Channel Field-Effect Transistors Based on Arylenediimide-Thiophene Derivatives
Rocío Ponce Ortiz; Helena Herrera; Raúl Blanco; Hui Huang; Antonio Facchetti; Tobin J. Marks; Yan Zheng; José L. Segura; Journal of the American Chemical Society 132 (2010) 8440–8452; doi:10.1021/ja1018783

data_4102561
_publ_section_title
;
 Organic n-Channel Field-Effect Transistors Based on
 Arylenediimide-Thiophene Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8440
_journal_page_last               8452
_journal_paper_doi               10.1021/ja1018783
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C36 H29 N3 O3 S2'
_chemical_formula_weight         615.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.586(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.194(2)
_cell_length_b                   7.0805(4)
_cell_length_c                   26.8602(14)
_cell_measurement_reflns_used    3007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.38
_cell_measurement_theta_min      2.90
_cell_volume                     5805.3(6)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13562
_diffrn_reflns_theta_full        58.82
_diffrn_reflns_theta_max         58.82
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0722P)^2^+1.6112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                2754
_reflns_number_total             4108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1018783_si_002.cif
_cod_data_source_block           n0260
_cod_original_cell_volume        5805.2(6)
_cod_database_code               4102561