Pro-aromatic bisphenaleno-thieno[3,2-b]thiophene versus anti-aromatic bisindeno-thieno[3,2-b]thiophene: different ground-state properties and applications in field-effect transistors
Xueliang Shi; Sangsu Lee; Minjung Son; Bin Zheng; Jingjing Chang; Linzhi Jing; Kuo-Wei Huang; Dongho Kim; Chunyan Chi; Chem.Commun. 51 (2015) 13178–; doi:10.1039/C5cc04243G

data_7117633
_publ_section_title
;
 Pro-aromatic bisphenaleno-thieno[3,2-b]thiophene versus anti-aromatic
 bisindeno-thieno[3,2-b]thiophene: different ground-state properties and
 applications in field-effect transistors
;
_journal_name_full               Chem.Commun.
_journal_page_first              13178
_journal_paper_doi               10.1039/C5cc04243G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C52 H54 S2 Si2'
_chemical_formula_sum            'C52 H54 S2 Si2'
_chemical_formula_weight         799.25
_chemical_name_systematic        bisphenalenethienoacene
_chemical_properties_physical
'Air-sensitive, Oxygen-sensitive, Photo-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.251(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7574(16)
_cell_length_b                   14.7085(14)
_cell_length_c                   17.0416(15)
_cell_measurement_reflns_used    7267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.285
_cell_measurement_theta_min      2.488
_cell_volume                     4451.0(7)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX v2014.11.0'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.11.0.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22230
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         61.285
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1704
_exptl_crystal_recrystallization_method 'vapor diffution '
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.123
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00036(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1482P)^2^+9.1077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                4760
_reflns_number_total             6340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04243g2.cif
_cod_data_source_block           shelx
_cod_database_code               7117633
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.804
_shelxl_version_number           2014/6
_shelx_res_checksum              21938
_shelx_hkl_checksum              77957