Effect of Local Molecular Structure on the Chain-Length Dependence of the Electronic Properties of Thiophene-Based π-Conjugated Systems
Pierre Frère; Jean-Manuel Raimundo; Philippe Blanchard; Jacques Delaunay; Pascal Richomme; Jean-Louis Sauvajol; Jesus Orduna; Javier Garin; Jean Roncali; Journal of Organic Chemistry 68 (2003) 7254–7265; doi:10.1021/jo034319o

data_4022453
_publ_contact_author_address
;
Laboratoire IMMO
University of Angers
2 Bd Lavoisier
49000 Angers cedex
;
_publ_contact_author_email       pierre.frere@univ-angers.fr
_publ_contact_author_fax         (33)241735405
_publ_contact_author_name        'Frere Pierre'
_publ_contact_author_phone       (33)241735063
_publ_section_title
;
 Effect of Local Molecular Structure on the Chain-Length
 Dependence of the Electronic Properties of
 Thiophene-Based \p-Conjugated Systems
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7254
_journal_page_last               7265
_journal_paper_doi               10.1021/jo034319o
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C18 H13 O2 S2'
_chemical_formula_sum            'C18 H14 O2 S2'
_chemical_formula_weight         326.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2003-02-03T17:52:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.32
_cell_angle_beta                 92.99
_cell_angle_gamma                92.9
_cell_formula_units_Z            1
_cell_length_a                   3.929
_cell_length_b                   10.038
_cell_length_c                   11.006
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     393.8
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_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-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1458
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.6
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             170
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                1032
_reflns_number_total             1381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo034319osi20030311_075902.cif
_cod_data_source_block           14
_cod_database_code               4022453