Thienopyrrolyl dione end-capped oligothiophene ambipolar semiconductors for thin film- and light emitting transistors
Manuela Melucci; Massimo Zambianchi; Laura Favaretto; Massimo Gazzano; Alberto Zanelli; Magda Monari; Raffaella Capelli; Stefano Troisi; Stefano Toffanin; Michele Muccini; Chem.Commun. 47 (2011) 11840–; doi:10.1039/c1cc14179a

data_7106985
_publ_section_title
;
 Thienopyrrolyl dione end-capped oligothiophene ambipolar semiconductors
 for thin film- and light emitting transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              11840
_journal_paper_doi               10.1039/c1cc14179a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C28 H24 N2 O4 S4'
_chemical_formula_weight         580.73
_chemical_name_systematic
;
2,2'-(2,2'-bithiophene-5,5'-diyl)bis(5-butyl-5H-thieno[2,3-c]pyrrole-4,6-dione
;
_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                71.880(9)
_cell_angle_beta                 86.802(10)
_cell_angle_gamma                86.926(10)
_cell_formula_units_Z            1
_cell_length_a                   4.841(4)
_cell_length_b                   11.278(7)
_cell_length_c                   12.907(9)
_cell_measurement_temperature    296(2)
_cell_volume                     668.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5269
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.394
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             302
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0956
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1811P)^2^+3.4852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2894
_reflns_number_gt                1091
_reflns_number_total             2053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14179a.txt
_cod_data_source_block           tiofmg_0m
_cod_database_code               7106985