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_7133737
_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         'C15 H8 S'
_chemical_formula_sum            'C15 H8 S'
_chemical_formula_weight         220.27
_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             2020-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-26 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.954(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1356(11)
_cell_length_b                   6.0329(3)
_cell_length_c                   8.5434(6)
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2850
_cell_measurement_theta_min      2.3070
_cell_volume                     980.96(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.61a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_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    -28.00  55.00   0.50    5.00    --   43.18 -37.00  90.00  166
  2  \w     29.00  54.00   0.50   25.00    --  107.75 -30.00  90.00   50
  3  \w     34.00  61.00   0.50   25.00    --  107.75 -45.00 120.00   54
  4  \w     64.00 103.00   0.50   25.00    --  107.75 -94.00  30.00   78
  5  \w     45.00  71.00   0.50   25.00    --  107.75 -61.00 -30.00   52
  6  \w     57.00  87.00   0.50   25.00    --  107.75  15.00 -90.00   60
  7  \w     24.00  49.00   0.50    5.00    --   43.18  57.00-120.00   50
  8  \w     90.00 116.00   0.50    5.00    --   43.18  57.00-120.00   52
  9  \w    -25.00  69.00   0.50    5.00    --   43.18 -77.00-150.00  188
 10  \w    -66.00 -36.00   0.50   25.00    -- -100.00  77.00  90.00   60
 11  \w    -64.00 -30.00   0.50   25.00    -- -100.00  61.00  30.00   68
 12  \w    -61.00 -27.00   0.50   25.00    -- -100.00  61.00  60.00   68
 13  \w    -82.00 -34.00   0.50   25.00    -- -100.00  77.00 -30.00   96
 14  \w    -50.00 -25.00   0.50   25.00    -- -100.00  45.00 -90.00   50
 15  \w    -49.00 -21.00   0.50   25.00    -- -100.00  30.00-150.00   56
 16  \w    -51.00 -26.00   0.50   25.00    -- -100.00  30.00-120.00   50
 17  \w    -55.00 -30.00   0.50   25.00    -- -100.00  45.00-120.00   50
 18  \w    -50.00 -25.00   0.50   25.00    -- -100.00  30.00 -90.00   50
 19  \w    -51.00 -26.00   0.50   25.00    -- -100.00 125.00 -60.00   50
 20  \w   -101.00 -70.00   0.50   25.00    -- -100.00 125.00 -60.00   62
 21  \w   -128.00 -27.00   0.50   25.00    -- -100.00  15.00-150.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0795288000
_diffrn_orient_matrix_UB_12      -0.0394386000
_diffrn_orient_matrix_UB_13      0.0009430000
_diffrn_orient_matrix_UB_21      -0.0082414000
_diffrn_orient_matrix_UB_22      -0.0119923000
_diffrn_orient_matrix_UB_23      -0.1810268000
_diffrn_orient_matrix_UB_31      0.0127694000
_diffrn_orient_matrix_UB_32      -0.2520530000
_diffrn_orient_matrix_UB_33      0.0086003000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4161
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.192
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.61a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.661
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1277
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3720
_refine_ls_wR_factor_ref         0.3999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1340
_reflns_number_total             1767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02767a2.cif
_cod_data_source_block           fudt_all
_cod_depositor_comments
'Adding full bibliography for 7133737--7133738.cif.'
_cod_database_code               7133737
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H16 S2'
_diffrn_oxdiff_digest_frames
;
018547136e448debd29028c11cef87c6d101612f7c0
;
_diffrn_oxdiff_digest_hkl
;
01056981ad3ed4424c1ac50bd3301ec1f4b321
;
_reflns_odcompleteness_completeness 97.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.965(3)
 0.035(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C13(H13), C10(H10), C2(H2), C14(H14), C6(H6), C9(H9), C1(H1)
;
_shelx_res_checksum              93472
_shelx_hkl_checksum              34563
_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 4.090
_oxdiff_exptl_absorpt_empirical_full_min 0.269