A Self-Threading Polythiophene: Defect-Free Insulated Molecular Wires Endowed with Long Effective Conjugation Length
Kazunori Sugiyasu; Yoshihito Honsho; Ryan M. Harrison; Akira Sato; Takeshi Yasuda; Shu Seki; Masayuki Takeuchi; Journal of the American Chemical Society 132 (2010) 14754–14756; doi:10.1021/ja107444m

data_4103365
_publ_section_title
;
 A Self-Threading Polythiophene: Defect-Free Insulated Molecular Wires
 Endowed with Long Effective Conjugation Length
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14754
_journal_page_last               14756
_journal_paper_doi               10.1021/ja107444m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C32 H34 O4 S2'
_chemical_formula_weight         546.71
_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                99.309(2)
_cell_angle_beta                 98.314(2)
_cell_angle_gamma                100.804(2)
_cell_formula_units_Z            4
_cell_length_a                   9.0469(12)
_cell_length_b                   17.621(3)
_cell_length_c                   17.863(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2715.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21928
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.233
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0566P)^2^+0.8280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                9260
_reflns_number_total             10569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107444m_si_001.cif
_cod_data_source_block           h4
_cod_original_cell_volume        2715.0(6)
_cod_database_code               4103365