A Folded Mechanochromic Organic Fluorophore Based on Thianthrene-Fused Coumarin
Ueda, Masafumi; Uehara, Asuka; Usui, Kazuteru; Hasegawa, Masashi; Chemical Communications  (2026) –; doi:10.1039/D5CC05320J

data_7135331
_publ_section_title
;
 A Folded Mechanochromic Organic Fluorophore Based on Thianthrene-Fused
 Coumarin
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05320J
_journal_year                    2026
_chemical_formula_moiety         'C15 H8 O2 S2'
_chemical_formula_sum            'C15 H8 O2 S2'
_chemical_formula_weight         284.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-13 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.287(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8001(2)
_cell_length_b                   14.5918(5)
_cell_length_c                   12.0415(4)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      75.0670
_cell_measurement_theta_min      3.6840
_cell_volume                     1191.48(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.921
_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     48.00  73.00   0.50    0.37    --   47.20-139.00-105.00   50
  2  \w     85.00 122.00   0.50    1.49    --  104.61-139.00-105.00   74
  3  \w     34.00  85.00   0.50    1.49    --  104.61 -94.00 -60.00  102
  4  \w     34.00  99.00   0.50    1.49    --  104.61 -94.00 -90.00  130
  5  \w     66.00 113.00   0.50    1.49    --  104.61-131.00  69.00   94
  6  \w     66.00 101.00   0.50    1.49    --  104.61 -94.00 120.00   70
  7  \w     54.00  81.00   0.50    0.37    --   47.20-131.00  69.00   54
  8  \w     33.00  67.00   0.50    1.49    --  104.61 -61.00  30.00   68
  9  \w    109.00 134.00   0.50    1.49    --  104.61 131.00 140.00   50
 10  \w     89.00 134.00   0.50    1.49    --  104.61 139.00 -44.00   90
 11  \w    -31.00  24.00   0.50    0.37    --  -47.20  37.00 -90.00  110
 12  \w    -17.00  12.00   0.50    0.37    --  -47.20  19.00  60.00   58
 13  \w   -119.00 -76.00   0.50    0.37    --  -47.20   0.00 -90.00   86
 14  \w    -45.00 -20.00   0.50    1.49    --  -91.75  61.00   0.00   50
 15  \w    -46.00 -21.00   0.50    1.49    --  -91.75  45.00 -30.00   50
 16  \w    -45.00 -20.00   0.50    1.49    --  -91.75  45.00   0.00   50
 17  \w    -48.00 -23.00   0.50    1.49    --  -91.75  45.00  90.00   50
 18  \w    -73.00 -48.00   0.50    0.37    --  -47.20 131.00 140.00   50
 19  \w    -85.00 -22.00   0.50    1.49    --  -91.75 125.00-180.00  126
 20  \w   -161.00 -84.00   0.50    1.49    --  -91.75 -61.00  90.00  154
 21  \w   -161.00-118.00   0.50    1.49    --  -91.75 -77.00 150.00   86
 22  \w   -105.00 -70.00   0.50    1.49    --  -91.75 -77.00 150.00   70
 23  \w   -105.00 -76.00   0.50    0.37    --  -47.20-131.00  69.00   58
 24  \w   -122.00 -80.00   0.50    1.49    --  -91.75-139.00-105.00   84
 25  \w   -119.00 -65.00   0.50    0.37    --  -47.20-139.00-105.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0731005000
_diffrn_orient_matrix_UB_12      -0.0274875000
_diffrn_orient_matrix_UB_13      -0.1133698000
_diffrn_orient_matrix_UB_21      0.0250450000
_diffrn_orient_matrix_UB_22      0.1019367000
_diffrn_orient_matrix_UB_23      -0.0292574000
_diffrn_orient_matrix_UB_31      0.2135717000
_diffrn_orient_matrix_UB_32      -0.0024220000
_diffrn_orient_matrix_UB_33      0.0524607000
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7662
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.723
_diffrn_reflns_theta_min         4.769
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0731P)^2^+0.8898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2078
_reflns_number_total             2288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05320j3.cif
_cod_data_source_block           exp_3245_auto
_cod_database_code               7135331
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C15H8O2S2
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.251
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C5(H5), C11(H11), C14(H14), C12(H12), C13(H13)
;
_shelx_res_checksum              29891
_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.624