Thiophene-fused fulminenes (FuDTs): promising platforms for high-mobility organic semiconductors with a zigzag shape.
Kumagai, Shohei; Ishida, Takumi; Kakiuchi, Shin; Yamagishi, Masakazu; Sato, Hiroyasu; Ishii, Hiroyuki; Nishihara, Yasushi; Okamoto, Toshihiro; Chemical communications (Cambridge, England) 60 (2024) 11152–11155; doi:10.1039/d4cc02767a

data_7133738
_publ_section_title
;
 Thiophene-fused fulminenes (FuDTs): promising platforms for high-mobility
 organic semiconductors with a zigzag shape.
;
_journal_issue                   79
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11152
_journal_page_last               11155
_journal_paper_doi               10.1039/d4cc02767a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C30 H16 S2'
_chemical_formula_sum            'C30 H16 S2'
_chemical_formula_weight         440.55
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.602(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7888(18)
_cell_length_b                   7.9386(8)
_cell_length_c                   6.7725(6)
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    298
_cell_measurement_theta_max      73.4510
_cell_measurement_theta_min      2.3140
_cell_volume                     1009.12(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_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_environment      N~2~
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -73.00 -28.00   0.50    5.00    --  -68.75 125.00 120.00   90
  2  \w    -98.00 -33.00   0.50    5.00    --  -68.75  15.00 120.00  130
  3  \w    -63.00 -28.00   0.50    5.00    --  -68.75 125.00 150.00   70
  4  \w    -84.00 -59.00   0.50    5.00    --  -68.75  15.00-150.00   50
  5  \w     30.00  84.00   0.50    5.00    --   69.39-125.00  30.00  108
  6  \w     50.00  96.00   0.50    5.00    --   69.39 -15.00 120.00   92
  7  \w    -70.00 -35.00   0.50    5.00    --  -69.93 125.00 -90.00   70
  8  \w    -79.00 -53.00   0.50    5.00    --  -69.93   0.00-180.00   52
  9  \w   -111.00 -51.00   0.50    5.00    --  -69.93 -15.00  90.00  120
 10  \w    -69.00 -42.00   0.50    5.00    --  -80.25 125.00  90.00   54
 11  \w    -77.00 -45.00   0.50    5.00    --  -80.25  15.00-180.00   64
 12  \w   -106.00 -55.00   0.50    5.00    --  -80.25 125.00  60.00  102
 13  \w    -88.00 -48.00   0.50    5.00    --  -80.25  15.00  30.00   80
 14  \w   -112.00 -76.00   0.50    5.00    --  -80.25   0.00-180.00   72
 15  \w   -105.00 -47.00   0.50    5.00    --  -80.25 125.00-120.00  116
 16  \w    -79.00 -39.00   0.50    5.00    --  -80.25 125.00 150.00   80
 17  \w     30.00  56.00   0.50    5.00    --   69.39-125.00   0.00   52
 18  \w     71.00  96.00   0.50    5.00    --   69.39-125.00   0.00   50
 19  \w    -65.00 -40.00   0.50    5.00    --  -69.93 -15.00 -90.00   50
 20  \w   -101.00 -61.00   0.50    5.00    --  -80.25 -15.00-180.00   80
 21  \w     26.00  94.00   0.50    5.00    --   67.84-125.00 -60.00  136
 22  \w     39.00 111.00   0.50    5.00    --   67.84  15.00 -30.00  144
 23  \w     39.00 111.00   0.50    5.00    --   67.84  15.00  30.00  144
 24  \w   -112.00 -39.00   0.50    5.00    --  -68.75 -15.00 150.00  146
 25  \w   -113.00 -40.00   0.50    5.00    --  -69.93 -15.00   0.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0633014000
_diffrn_orient_matrix_UB_12      -0.1211148000
_diffrn_orient_matrix_UB_13      -0.0377084000
_diffrn_orient_matrix_UB_21      0.0055216000
_diffrn_orient_matrix_UB_22      0.0242974000
_diffrn_orient_matrix_UB_23      -0.2244188000
_diffrn_orient_matrix_UB_31      0.0519545000
_diffrn_orient_matrix_UB_32      -0.1497593000
_diffrn_orient_matrix_UB_33      -0.0058582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.987
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0786
_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^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1111
_reflns_number_total             1991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02767a2.cif
_cod_data_source_block           fu-dt-b
_cod_depositor_comments
'Adding full bibliography for 7133737--7133738.cif.'
_cod_database_code               7133738
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H S'
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.628
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
S1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
S1 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 S1A, C1A, C2A, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(S1A)=Sof(C11A)=Sof(C12A)=Sof(C5A)=Sof(C15A)=Sof(C6A)=Sof(C4A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C3A)=Sof(C10A)=Sof(H10A)=Sof(C2A)=Sof(H2A)=
 Sof(C1A)=Sof(H1A)=Sof(C7A)=Sof(H7A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=1-
 FVAR(1)
 Sof(S1)=Sof(C11)=Sof(C12)=Sof(C5)=Sof(C15)=Sof(C6)=Sof(C4)=Sof(C14)=Sof(H14)=
 Sof(C13)=Sof(H13)=Sof(C3)=Sof(C10)=Sof(H10)=Sof(C2)=Sof(H2)=Sof(C1)=Sof(H1)=
 Sof(C7)=Sof(H7)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(H8)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C10(H10), C2(H2), C1(H1), C7(H7), C9(H9), C8(H8),
 C14A(H14A), C13A(H13A), C10A(H10A), C2A(H2A), C1A(H1A), C7A(H7A), C9A(H9A),
 C8A(H8A)
;
_shelx_res_checksum              26528
_shelx_hkl_checksum              51731
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.305
_oxdiff_exptl_absorpt_empirical_full_min 0.362