Asymmetric Conjugated Molecules Based on [1]Benzothieno[3,2-b][1]benzothiophene for High-Mobility Organic Thin-Film Transistors: Influence of Alkyl Chain Length.
He, Keqiang; Li, Weili; Tian, Hongkun; Zhang, Jidong; Yan, Donghang; Geng, Yanhou; Wang, Fosong; ACS applied materials & interfaces 9 (2017) 35427–35436; doi:10.1021/acsami.7b10675

data_4514229
_publ_section_title
;
 Asymmetric Conjugated Molecules Based on
 [1]Benzothieno[3,2-b][1]benzothiophene for High-Mobility Organic
 Thin-Film Transistors: Influence of Alkyl Chain Length.
;
_journal_issue                   40
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              35427
_journal_page_last               35436
_journal_paper_doi               10.1021/acsami.7b10675
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C25 H24 S3'
_chemical_formula_sum            'C25 H24 S3'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.064(2)
_cell_angle_beta                 88.436(2)
_cell_angle_gamma                89.964(2)
_cell_formula_units_Z            4
_cell_length_a                   5.9301(3)
_cell_length_b                   7.8096(3)
_cell_length_c                   46.530(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.85
_cell_volume                     2151.25(17)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
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_computing_molecular_graphics    SHELXTL
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_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0912
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            39038
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.401
_diffrn_reflns_theta_min         2.854
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0824
_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^)+(0.0997P)^2^+4.4855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6240
_reflns_number_total             7831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b10675_si_004.cif
_cod_data_source_block           BTBT-T7
_cod_depositor_comments
'Adding full bibliography for 4514228--4514230.cif.'
_cod_original_cell_volume        2151.26(17)
_cod_database_code               4514229
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.629
_shelx_res_checksum              93363
_shelx_hkl_checksum              89312