Sulfone-functionalized stereoisomeric [3]radialene displays guest induced modulation of porous frameworks and critical crystallization-induced near-infrared emission.
Xu, Gaoqiang; Zhao, Ying; Xie, Sheng; Zhou, Zhibiao; Luo, Ziyu; Liu, Haohao; Zhang, Yang; Qiu, Zijie; Pan, Anlian; Zeng, Zebing; Tang, Ben Zhong; Chemical science 17 (2026) 5092–5102; doi:10.1039/d5sc06925d

data_1576870
_publ_section_title
;
 Sulfone-functionalized stereoisomeric [3]radialene displays guest induced
 modulation of porous frameworks and critical crystallization-induced
 near-infrared emission.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              5092
_journal_page_last               5102
_journal_paper_doi               10.1039/d5sc06925d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C42 H24 O6 S3, C2 H4 O'
_chemical_formula_sum            'C44 H28 O7 S3'
_chemical_formula_weight         764.84
_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
_audit_creation_date             2023-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-08-24 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.556(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.864(2)
_cell_length_b                   25.267(4)
_cell_length_c                   12.5224(18)
_cell_measurement_reflns_used    6705
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      2.36
_cell_volume                     4431.7(11)
_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, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            68148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.016
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0901
_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^)+(0.1731P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3721
_reflns_number_total             7794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06925d2.cif
_cod_data_source_block           1_a_sq
_cod_original_cell_volume        4431.8(11)
_cod_database_code               1576870
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.959
_olex2_refinement_description
;
1. Restrained distances
 O7-C43 = O7-C46
 1.43 with sigma of 0.01
 C43-C44 = C44-C45 = C45-C46
 1.54 with sigma of 0.01
 C43-C45 \\sim C44-C46
 with sigma of 0.01
 O7-C44 \\sim O7-C45
 with sigma of 0.01
2. Rigid bond restraints
 O7, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C43 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42)
;
_shelx_res_checksum              8180
_shelx_fab_checksum              83016
_olex2_submission_special_instructions 'No special instructions were received'