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_7237749
_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          468
_chemical_name_systematic
2-hexylthieno[4,5-b][1]benzothieno[3,2-b][1]benzothiophene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                91.556(4)
_cell_angle_beta                 92.432(3)
_cell_angle_gamma                106.043(3)
_cell_formula_units_Z            8
_cell_length_a                   9.7443(6)
_cell_length_b                   9.8799(6)
_cell_length_c                   40.142(3)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      55.16
_cell_measurement_theta_min      4.055
_cell_volume                     3707.7(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            35703
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.323
_diffrn_reflns_theta_min         3.839
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.2611
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/p-xylene'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13651
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1936P)^2^+22.7098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3622
_refine_ls_wR_factor_ref         0.3867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9025
_reflns_number_total             13651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00552h2.cif
_cod_data_source_block           mjl18589_0m
_cod_original_cell_volume        3707.6(4)
_cod_database_code               7237749
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.648
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              70365
_shelx_hkl_checksum              31671