A "Kite" Shaped Styryl End-Capped Benzo[2,1-b:3,4-b']dithiophene with High Electrical Performances in Organic Thin Film Transistors
Yahia Didane; Georg H. Mehl; Atsufumi Kumagai; Noriyuki Yoshimoto; Christine Videlot-Ackermann; Hugues Brisset; Journal of the American Chemical Society 130 (2008) 17681–17683; doi:10.1021/ja807504k

data_4108960
_publ_contact_author_address
;
Centre Interdisciplinaire de Nanoscience de Marseille, CINaM - CNRS UPR 3118
Aix-Marseille Universite
Campus de Luminy
Case 913, 163, avenue de Luminy
13288 MARSEILLE cedex 9
FRANCE
Tel. 33.(0).6.17.24.81.89
Fax 33.(0).4.91.82.95.80 
;
_publ_contact_author_email       'brisset@univmed.fr or videlot@univmed.fr'
_publ_contact_author_name
'Dr Hugues Brisset or Dr Christine Videlot-Ackermann'
_publ_section_title
;
 A "Kite" Shaped Styryl End-Capped Benzo[2,1-b:3,4-b']dithiophene with
 High Electrical Performances in Organic Thin Film Transistors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17681
_journal_page_last               17683
_journal_paper_doi               10.1021/ja807504k
_journal_volume                  130
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C13 H9 S1'
_chemical_formula_sum            'C26 H18 S2'
_chemical_formula_weight         394.52
_chemical_name_systematic
;
E,E-2,7-bis((2-phenyl)-ethenyl)-Benzo[2,1-b:3,4-b']dithiophene
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-05-21T11:23:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9339(3)
_cell_length_b                   39.6898(5)
_cell_length_c                   7.2585(2)
_cell_measurement_reflns_used    12427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.05
_cell_measurement_wavelength     0.71073
_cell_volume                     1997.58(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12427
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+0.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1381
_reflns_number_total             2351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807504k_si_002.cif
_cod_data_source_block           C26H18S
_cod_database_code               4108960