Hexathiapentacene: Structure, Molecular Packing, and Thin-Film Transistors
Alejandro L. Briseno; Qian Miao; Mang-Mang Ling; Colin Reese; Hong Meng; Zhenan Bao; Fred Wudl; Journal of the American Chemical Society 128 (2006) 15576–15577; doi:10.1021/ja066088j

data_4111185
_publ_section_title
;
 Hexathiapentacene: Structure, Molecular Packing, and Thin-Film
 Transistors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15576
_journal_page_last               15577
_journal_paper_doi               10.1021/ja066088j
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C22 H8 S6'
_chemical_formula_sum            'C22 H8 S6'
_chemical_formula_weight         464.64
_chemical_name_systematic
; 
 ? 
;
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_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
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_cell_angle_alpha                72.458(5)
_cell_angle_beta                 88.886(5)
_cell_angle_gamma                84.169(6)
_cell_formula_units_Z            2
_cell_length_a                   3.8941(13)
_cell_length_b                   14.334(5)
_cell_length_c                   16.551(5)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.24
_cell_volume                     876.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.972
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.6210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                2649
_reflns_number_total             3804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066088jsi20061014_063616.cif
_cod_data_source_block           wd605sm
_cod_original_cell_volume        876.2(5)
_cod_database_code               4111185