Five-ring-fused asymmetric thienoacenes for high mobility organic thin-film transistors: the influence of the position of the S atom in the terminal thiophene ring
He, Keqiang; Zhou, Shujun; Li, Weili; Tian, Hongkun; Tang, Qingxin; Zhang, Jidong; Yan, Donghang; Geng, Yanhou; Wang, Fosong; Journal of Materials Chemistry C 7 (2019) 3656–; doi:10.1039/C9TC00552H

data_7237748
_publ_section_title
;
 Five-ring-fused asymmetric thienoacenes for high mobility organic
 thin-film transistors: the influence of the position of the S atom in the
 terminal thiophene ring
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3656
_journal_paper_doi               10.1039/C9TC00552H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C22 H20 S3'
_chemical_formula_sum            'C22 H20 S3'
_chemical_formula_weight         380.56
_chemical_melting_point          426
_chemical_name_systematic
'2-hexylthieno[5,4-b][1]benzothieno[3,2-b][1]benzothiophene (BTBTT6-syn)'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-03 deposited with the CCDC.	2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.341(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4984(12)
_cell_length_b                   15.4320(10)
_cell_length_c                   6.0388(4)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      68.59
_cell_measurement_theta_min      3.59
_cell_volume                     1898.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick,2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12914
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.495
_diffrn_reflns_theta_max         67.495
_diffrn_reflns_theta_min         3.593
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             800
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/p-xylene'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0794
_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^)+(0.1098P)^2^+2.1635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2059
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2529
_reflns_number_total             3304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00552h2.cif
_cod_data_source_block           B1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7237748
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.470
_shelx_estimated_absorpt_t_max   0.675
_shelx_res_checksum              79872
_shelx_hkl_checksum              53959