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_1576871
_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         '0.095(C42 H24 O6 S3)'
_chemical_formula_sum            'C4 H2.29 O0.57 S0.29'
_chemical_formula_weight         68.65
_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   mixed
_audit_creation_date             2025-06-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-24 deposited with the CCDC.	2026-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.783(14)
_cell_angle_gamma                90
_cell_formula_units_Z            42
_cell_length_a                   7.868(4)
_cell_length_b                   22.623(15)
_cell_length_c                   18.246(13)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.750
_cell_volume                     3236(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.3
_exptl_absorpt_correction_T_min  0.2
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0516P)^2^+2.2345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6575
_reflns_number_total             8057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06925d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3236(3)
_cod_database_code               1576871
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C38(H38), C40(H40), C41(H41), C42(H42)
;
_shelx_res_checksum              93560
_olex2_submission_special_instructions 'No special instructions were received'