A Solution Processable Dithioalkyl Dithienothiophene (DSDTT) Based Small Molecule and Its Blends for High Performance Organic Field Effect Transistors.
Lin, Chia-Chi; Afraj, Shakil N.; Velusamy, Arulmozhi; Yu, Po-Chun; Cho, Chang-Hui; Chen, Jianhua; Li, Yi-Hsien; Lee, Gene-Hsiang; Tung, Shih-Huang; Liu, Cheng-Liang; Chen, Ming-Chou; Facchetti, Antonio; ACS nano  (2020) –; doi:10.1021/acsnano.0c07003

data_4518268
_publ_section_title
;
 A Solution Processable Dithioalkyl Dithienothiophene (DSDTT) Based Small
 Molecule and Its Blends for High Performance Organic Field Effect
 Transistors.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.0c07003
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H40 S11'
_chemical_formula_weight         873.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.6467(11)
_cell_length_b                   5.3942(2)
_cell_length_c                   43.3810(13)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.86
_cell_measurement_theta_min      3.98
_cell_volume                     8107.5(5)
_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      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            40242
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         2.746
_exptl_absorpt_coefficient_mu    5.752
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
; 
 Flack x determined using 5214 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.399(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         15698
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0636P)^2^+10.6538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                13412
_reflns_number_total             15698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nn0c07003_si_002.cif
_cod_data_source_block           ic18877
_cod_database_code               4518268
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              4876
_shelx_hkl_checksum              38878