Molecular insight into a disulfonimide-bearing diol: synthesis, characterisation and access to poly(disulfonimide)s
Sapegin, Denis A.; Kuznetsov, Danila A.; Penny, Edward J.; Cockcroft, Jeremy K.; Bear, Joseph C.; Polymer Chemistry 17 (2026) 679–689; doi:10.1039/D5PY01171J

data_1576551
_publ_section_title
;
 Molecular insight into a disulfonimide-bearing diol: synthesis,
 characterisation and access to poly(disulfonimide)s
;
_journal_issue                   6
_journal_name_full               'Polymer Chemistry'
_journal_page_first              679
_journal_page_last               689
_journal_paper_doi               10.1039/D5PY01171J
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '2(C5 H5 O2)'
_chemical_formula_sum            'C10 H10 O4'
_chemical_formula_weight         194.18
_chemical_name_systematic        'Dimethyl terephthalate (II)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-24 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                77.306(4)
_cell_angle_beta                 84.190(3)
_cell_angle_gamma                89.289(3)
_cell_formula_units_Z            2
_cell_length_a                   3.84270(10)
_cell_length_b                   10.7309(4)
_cell_length_c                   11.2638(5)
_cell_measurement_reflns_used    3655
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.4640
_cell_measurement_theta_min      4.2130
_cell_volume                     450.77(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_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     54.00  79.00   0.50    1.00    --   50.49-149.00  -7.00   50
  2  \w     43.00  69.00   0.50    1.00    --   50.49-123.00 155.00   52
  3  \w    102.00 136.00   0.50    1.00    --  102.86 123.00-124.00   68
  4  \w     67.00  93.00   0.50    1.00    --  102.86-123.00 155.00   52
  5  \w    106.00 132.00   0.50    1.00    --  102.86-149.00  -7.00   52
  6  \w     97.00 122.00   0.50    1.00    --  102.86 149.00  38.00   50
  7  \w    -43.00 -14.00   0.50    1.00    --    2.00 121.00-118.11   58
  8  \w      0.00  25.00   0.50    1.00    --   30.00  99.00-117.49   50
  9  \w     -3.00  22.00   0.50    1.00    --   30.00 100.00 160.68   50
 10  \w      4.00  33.00   0.50    1.00    --   34.00  94.00  50.33   58
 11  \w      9.00  35.00   0.50    1.00    --   38.00  94.00 -25.26   52
 12  \w     39.00  97.00   0.50    1.00    --   50.35-125.00-120.00  116
 13  \w     31.00  67.00   0.50    1.00    --   50.49  77.00-120.00   72
 14  \w     15.00  40.00   0.50    1.00    --   50.49 -77.00-150.00   50
 15  \w      9.00  61.00   0.50    1.00    --   50.49 -77.00 120.00  104
 16  \w     88.00 113.00   0.50    1.00    --   50.49  77.00-120.00   50
 17  \w     26.00  82.00   0.50    1.00    --   50.49 -99.00 -30.00  112
 18  \w     80.00 114.00   0.50    1.00    --   54.00  82.00 169.60   68
 19  \w     33.00  60.00   0.50    1.00    --   54.00  82.00 -37.52   54
 20  \w     40.00  67.00   0.50    1.00    --   54.00  83.00  48.02   54
 21  \w     78.00 109.00   0.50    1.00    --   54.00  23.00 108.03   62
 22  \w     42.00  69.00   0.50    1.00    --   54.00  23.00 108.03   54
 23  \w     32.00  71.00   0.50    1.00    --   54.00  82.00 169.60   78
 24  \w     43.00  78.00   0.50    1.00    --   58.00  69.00 -58.78   70
 25  \w     83.00 116.00   0.50    1.00    --   58.00  69.00 -58.78   66
 26  \w     42.00  74.00   0.50    1.00    --   58.00  71.00 -44.88   64
 27  \w     36.00  66.00   0.50    1.00    --   58.00  83.00-119.35   60
 28  \w     40.00  96.00   0.50    1.00    --   62.00  82.00-115.44  112
 29  \w     73.00 123.00   0.50    1.00    --   62.00  77.00 -22.44  100
 30  \w     42.00  67.00   0.50    1.00    --   62.00  77.00 -22.44   50
 31  \w     49.00  80.00   0.50    1.00    --   66.00  72.00 161.82   62
 32  \w     46.00  71.00   0.50    1.00    --   66.00  77.00 117.17   50
 33  \w     87.00 123.00   0.50    1.00    --   66.00  83.00   0.62   72
 34  \w     81.00 128.00   0.50    1.00    --   66.00  77.00 117.17   94
 35  \w     43.00  73.00   0.50    1.00    --   66.00  83.00   0.62   60
 36  \w     91.00 121.00   0.50    1.00    --   70.00  82.00  82.12   60
 37  \w     95.00 129.00   0.50    1.00    --   70.00  83.00 164.55   68
 38  \w     48.00  80.00   0.50    1.00    --   70.00  82.00  82.12   64
 39  \w     47.00  81.00   0.50    1.00    --   70.00  83.00 164.55   68
 40  \w    107.00 150.00   0.50    1.00    --  102.86  57.00  60.00   86
 41  \w     81.00 106.00   0.50    1.00    --  102.86 -99.00  30.00   50
 42  \w     91.00 117.00   0.50    1.00    --  102.86  57.00-150.00   52
 43  \w     93.00 122.00   0.50    1.00    --  102.86  57.00  30.00   58
 44  \w    119.00 145.00   0.50    1.00    --  102.86  77.00 -90.00   52
 45  \w     42.00  74.00   0.50    1.00    --  102.86 -99.00  30.00   64
 46  \w     84.00 109.00   0.50    1.00    --  102.86  77.00 -90.00   50
 47  \w     95.00 133.00   0.50    1.00    --  102.86  57.00 150.00   76
 48  \w     91.00 125.00   0.50    1.00    --  102.86  57.00 120.00   68
 49  \w    146.00 171.00   0.50    1.00    --  102.86  57.00   0.00   50
 50  \w     94.00 119.00   0.50    1.00    --  102.86  57.00   0.00   50
 51  \w     94.00 124.00   0.50    1.00    --  102.86  57.00-120.00   60
 52  \w     83.00 109.00   0.50    1.00    --  102.86  77.00  90.00   52
 53  \w    119.00 147.00   0.50    1.00    --  102.86  77.00 -60.00   56
 54  \w     75.00 115.00   0.50    1.00    --  102.86-125.00-150.00   80
 55  \w     45.00  71.00   0.50    1.00    --  102.86-125.00-150.00   52
 56  \w     91.00 157.00   0.50    1.00    --  102.86  57.00  90.00  132
 57  \w     84.00 114.00   0.50    1.00    --  102.86  77.00  30.00   60
 58  \w    122.00 155.00   0.50    1.00    --  102.86  77.00 -30.00   66
 59  \w     83.00 111.00   0.50    1.00    --  102.86  77.00-150.00   56
 60  \w     84.00 110.00   0.50    1.00    --  102.86  77.00 -30.00   52
 61  \w    117.00 162.00   0.50    1.00    --  102.86  77.00 120.00   90
 62  \w     93.00 119.00   0.50    1.00    --  102.86  57.00-180.00   52
 63  \w    127.00 163.00   0.50    1.00    --  102.86  77.00-180.00   72
 64  \w     85.00 111.00   0.50    1.00    --  102.86  77.00 120.00   52
 65  \w     83.00 118.00   0.50    1.00    --  102.86  77.00-180.00   70
 66  \w     83.00 123.00   0.50    1.00    --  102.86 -77.00-150.00   80
 67  \w     97.00 123.00   0.50    1.00    --  102.86  57.00 -90.00   52
 68  \w     45.00  75.00   0.50    1.00    --  102.86 -77.00-150.00   60
 69  \w     83.00 138.00   0.50    1.00    --  102.86  77.00-120.00  110
 70  \w    145.00 170.00   0.50    1.00    --  102.86  57.00-150.00   50
 71  \w     83.00 108.00   0.50    1.00    --  102.86  77.00 -60.00   50
 72  \w     39.00  96.00   0.50    1.00    --  108.02 -38.00 171.20  114
 73  \w     44.00 129.00   0.50    1.00    --  108.02 -21.00   6.89  170
 74  \w     45.00 112.00   0.50    1.00    --  108.02 -61.00 112.06  134
 75  \w     45.00 119.00   0.50    1.00    --  108.02 -66.00 -20.76  148
 76  \w     53.00  88.00   0.50    1.00    --  108.02 -69.00-134.77   70
 77  \w     74.00 116.00   0.50    1.00    --  108.02 -47.00-133.42   84
 78  \w     99.00 124.00   0.50    1.00    --  108.02 -23.00 -56.74   50
 79  \w     41.00  82.00   0.50    1.00    --  108.02 -23.00 -56.74   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1075812000
_diffrn_orient_matrix_UB_12      0.0622542000
_diffrn_orient_matrix_UB_13      -0.1353576000
_diffrn_orient_matrix_UB_21      -0.1054662000
_diffrn_orient_matrix_UB_22      -0.1231856000
_diffrn_orient_matrix_UB_23      -0.0369037000
_diffrn_orient_matrix_UB_31      -0.3737744000
_diffrn_orient_matrix_UB_32      0.0510685000
_diffrn_orient_matrix_UB_33      -0.0132038000
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.401
_diffrn_reflns_theta_min         4.044
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       plank
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0617P)^2^+0.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1458
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5py01171j2.cif
_cod_data_source_block           exp_858
_cod_database_code               1576551
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C10 H10 O4'
_chemical_oxdiff_usercomment     'New polymorph?'
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uiso(H5AA) = Uiso(H5AB) = Uiso(H5AC)
Uiso(H5BA) = Uiso(H5BB) = Uiso(H5BC)
;
_shelx_res_checksum              25521
_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 2.683
_oxdiff_exptl_absorpt_empirical_full_min 0.590