n-Channel Polymers by Design: Optimizing the Interplay of Solubilizing Substituents, Crystal Packing, and Field-Effect Transistor Characteristics in Polymeric Bithiophene-Imide Semiconductors
Joseph A. Letizia; Michael R. Salata; Caitlin M. Tribout; Antonio Facchetti; Mark A. Ratner; Tobin J. Marks; Journal of the American Chemical Society 130 (2008) 9679–9694; doi:10.1021/ja710815a

data_4108097
_publ_contact_author_address
;Department of Chemistry
Northwestern University
Evanston, IL 60201
;
_publ_contact_author_email       t-marks@northwestern.edu
_publ_contact_author_name        'Tobin Marks'
_publ_section_title
;
 n-Channel Polymers by Design: Optimizing the Interplay of Solubilizing
 Substituents, Crystal Packing, and Field-Effect Transistor
 Characteristics in Polymeric Bithiophene-Imide Semiconductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9679
_journal_page_last               9694
_journal_paper_doi               10.1021/ja710815a
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C24 H12 N O2 S4'
_chemical_formula_sum            'C24 H12 N O2 S4'
_chemical_formula_weight         474.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   40.173(2)
_cell_length_b                   40.173(2)
_cell_length_c                   7.1602(6)
_cell_measurement_reflns_used    31579
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      1.01
_cell_volume                     10007.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.1233
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            31579
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.97251
_exptl_absorpt_correction_T_min  0.86116
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker-AXS, 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             4374
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.096
_refine_diff_density_max         1.575
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1366P)^2^+21.7159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1971
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                4256
_reflns_number_total             5554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710815a-file003.cif
_cod_data_source_block           ss35face
_cod_original_cell_volume        10007.4(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4108097