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_7135330
_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           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-20
_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                 95.505(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5461(3)
_cell_length_b                   3.86020(10)
_cell_length_c                   46.3601(9)
_cell_measurement_reflns_used    4799
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      75.0400
_cell_measurement_theta_min      3.3180
_cell_volume                     2413.02(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.956
_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     88.00 162.00   0.50    0.05    --  104.61  61.00 150.00  148
  2  \w    111.00 137.00   0.50    0.05    --  104.61   0.00 -30.00   52
  3  \w    152.00 177.00   0.50    0.05    --  104.61   0.00 -30.00   50
  4  \w     98.00 176.00   0.50    0.05    --  104.61  54.00-132.00  156
  5  \w     76.00 101.00   0.50    0.05    --   47.32  54.00-132.00   50
  6  \w     32.00  75.00   0.50    0.05    --  104.61 -61.00-180.00   86
  7  \w     39.00  64.00   0.50    0.05    --  104.61 -61.00 -90.00   50
  8  \w     36.00  66.00   0.50    0.05    --  104.61 -61.00 -60.00   60
  9  \w     -5.00  20.00   0.50    0.05    --   47.32 -54.00  83.00   50
 10  \w     39.00  70.00   0.50    0.05    --  104.61 -61.00 120.00   62
 11  \w     32.00  64.00   0.50    0.05    --  104.61 -54.00  83.00   64
 12  \w     86.00 111.00   0.50    0.05    --  104.61-125.00 -60.00   50
 13  \w     36.00  80.00   0.50    0.05    --  104.61-125.00 -60.00   88
 14  \w    -58.00  25.00   0.50    0.05    --  -47.32  54.00-132.00  166
 15  \w    -14.00  28.00   0.50    0.05    --  -47.32  19.00   0.00   84
 16  \w    -69.00 -27.00   0.50    0.05    --  -91.75  61.00  60.00   84
 17  \w    -48.00 -23.00   0.50    0.05    --  -91.75  45.00  60.00   50
 18  \w    -48.00 -23.00   0.50    0.05    --  -91.75  45.00   0.00   50
 19  \w    -55.00 -28.00   0.50    0.05    --  -91.75  54.00-132.00   54
 20  \w   -144.00-119.00   0.50    0.05    --  -91.75 -54.00  83.00   50
 21  \w   -163.00-119.00   0.50    0.05    --  -91.75 -61.00 150.00   88
 22  \w   -103.00 -76.00   0.50    0.05    --  -91.75 -61.00 150.00   54
 23  \w   -119.00 -37.00   0.50    0.05    --  -47.32 -54.00  83.00  164
;
_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      -0.0575592000
_diffrn_orient_matrix_UB_12      -0.2355937000
_diffrn_orient_matrix_UB_13      0.0193369000
_diffrn_orient_matrix_UB_21      -0.0982126000
_diffrn_orient_matrix_UB_22      0.1081129000
_diffrn_orient_matrix_UB_23      -0.0171591000
_diffrn_orient_matrix_UB_31      0.0097265000
_diffrn_orient_matrix_UB_32      -0.3034692000
_diffrn_orient_matrix_UB_33      -0.0211226000
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            7033
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.867
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81943
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       cube
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.066
_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     172
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0457P)^2^+3.1322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2288
_reflns_number_total             2394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05320j3.cif
_cod_data_source_block           exp_3230_auto
_cod_database_code               7135330
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C15H8O2S2
_shelx_estimated_absorpt_t_max   0.506
_shelx_estimated_absorpt_t_min   0.442
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C14(H14), C11(H11), C13(H13), C12(H12), C3(H3), C2(H2)
;
_shelx_res_checksum              2042
_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 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.864