Solution Processable Quinoidal Dithioalkylterthiophene Based Small Molecules-Pseudo Pentathienoacenes via Intramolecular S⋯S Lock for High Performance n-type Organic Field Effect Transistors.
Vegiraju, Sureshraju; Torimtubun, Alfonsina Abat Amelenan; Lin, Po-Shen; Tsai, Hsin-Chia; Lien, Wei-Chieh; Chen, Cheng-Shiun; He, Guan-Yu; Lin, Chih-Yu; Zheng, Ding; Huang, Yi-Fan; Wu, Yi-Ching; Yau, Shuehlin; Lee, Gene-Hsiang; Tung, Shih-Huang; Wang, Chien-Lung; Liu, Cheng-Liang; Chen, Ming-Chou; Facchetti, Antonio; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c03477

data_4517680
_publ_section_title
;
 Solution Processable Quinoidal Dithioalkylterthiophene Based Small
 Molecules-Pseudo Pentathienoacenes via Intramolecular S&#x22EF;S Lock for
 High Performance n-type Organic Field Effect Transistors.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c03477
_journal_year                    2020
_chemical_formula_sum            'C46 H62 N4 S5'
_chemical_formula_weight         831.29
_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
_cell_angle_alpha                95.6826(7)
_cell_angle_beta                 98.3893(7)
_cell_angle_gamma                95.2272(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6465(2)
_cell_length_b                   9.1137(2)
_cell_length_c                   29.1267(6)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      4.90
_cell_volume                     2246.49(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12562
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.956
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0334P)^2^+0.7578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7764
_reflns_number_total             8429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c03477_si_002.cif
_cod_data_source_block           ic18384
_cod_database_code               4517680
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              53860
_shelx_hkl_checksum              43880