Thienoacene dimers based on the thieno[3,2-b]thiophene moiety: synthesis, characterization and electronic properties
Claude Niebel; Yeongin Kim; Christian Ruzie; Jolanta Karpinska; Basab Chattopadhyay; Guillaume Schweicher; Audrey Richard; Vincent Lemaur; Yoann Olivier; Jerome Cornil; Alan R. Kennedy; Ying Diao; Wen-Ya Lee; Stefan Mannsfeld; Zhenan Bao; Yves H. Geerts; Journal of Materials Chemistry C 3 (2015) 674–685; doi:10.1039/C4TC02158D

data_7234004
_publ_section_title
;
 Thienoacene dimers based on the thieno[3,2-b]thiophene moiety: synthesis,
 characterization and electronic properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              674
_journal_page_last               685
_journal_paper_doi               10.1039/C4TC02158D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C28 H14 S4'
_chemical_formula_weight         478.63
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0452(5)
_cell_length_b                   7.7010(7)
_cell_length_c                   43.405(5)
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.1763
_cell_measurement_theta_min      3.0518
_cell_volume                     2020.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            8025
_diffrn_reflns_theta_full        69.94
_diffrn_reflns_theta_max         69.94
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0762
_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^)+(0.1583P)^2^+1.8999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2296
_reflns_number_gt                1667
_reflns_number_total             1904
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7234004