Synthesis and Structure of Fused α-Oligothiophenes with up to Seven Rings
Xinnan Zhang; Adrien P. Côté; Adam J. Matzger; Journal of the American Chemical Society 127 (2005) 10502–10503; doi:10.1021/ja053326m

data_4111858
_publ_section_title
;
 Synthesis and Structure of Fused \a-Oligothiophenes with up to Seven
 Rings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10502
_journal_page_last               10503
_journal_paper_doi               10.1021/ja053326m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C12 H4 S5'
_chemical_formula_sum            'C12 H4 S5'
_chemical_formula_weight         308.45
_chemical_name_common            H-T5-H
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.171(4)
_cell_length_b                   25.098(9)
_cell_length_c                   3.8852(13)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     1089.3(7)
_computing_cell_refinement       CellNow
_computing_data_collection       BrukerSMART
_computing_data_reduction        BrukerSAINT
_computing_molecular_graphics    Diamond3.0
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and 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  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9472
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1228
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+37.7608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                870
_reflns_number_total             1228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053326msi20050524_103646_1.cif
_cod_data_source_block           HT5H
_cod_original_cell_volume        1089.3(6)
_cod_database_code               4111858