A new dithieno[3,2-b:2′,3′-d]thiophene derivative for high performance single crystal organic field-effect transistors and UV-sensitive phototransistors
Lou, Yunpeng; Shi, Rui; Yu, Li; Jiang, Ting; Zhang, Haoquan; Zhang, Lifeng; Hu, Yongxu; Ji, Deyang; Sun, Yajing; Li, Jie; Li, Liqiang; Hu, Wenping; RSC Advances 13 (2023) 11706–11711; doi:10.1039/D3RA00600J

data_7246627
_publ_section_title
;
 A new dithieno[3,2-b:2&#x2032;,3&#x2032;-d]thiophene derivative for high
 performance single crystal organic field-effect transistors and
 UV-sensitive phototransistors
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              11706
_journal_page_last               11711
_journal_paper_doi               10.1039/D3RA00600J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C36 H20 S3'
_chemical_formula_sum            'C36 H20 S3'
_chemical_formula_weight         548.70
_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_date             2022-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-21 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.485(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4830(3)
_cell_length_b                   5.9649(2)
_cell_length_c                   55.0355(14)
_cell_measurement_temperature    160.15
_cell_volume                     2407.34(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      160.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1780
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            71967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.865
_diffrn_reflns_theta_min         1.638
_exptl_absorpt_coefficient_mu    3.017
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             1136
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0679
_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^)+13.5555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3139
_reflns_number_total             4784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00600j2.cif
_cod_data_source_block           exp_622_sx
_cod_database_code               7246627
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C40(H40), C52(H52), C60(H60), C62(H62), C18(H18), C21(H21), C9(H9),
 C45(H45), C19(H19), C5(H5), C6(H6), C1(H1), C8(H8), C12(H12), C3(H3), C15(H15),
  C57(H57), C13(H13), C51(H51)
;
_shelx_res_checksum              36610
_olex2_submission_special_instructions 'No special instructions were received'