D●–A Radicals Fabricated from Polychlorinated Trityl and Pyridinium Featuring a SOMO–LUMO Electronic Transition
Li, Jingwen; Zhang, Ziqi; Li, Zenghui; Wang, Jing; Xu, Changyuan; Xiong, Jie; Yue, Ling; Rao, Bin; Chemical Communications  (2026) –; doi:10.1039/D6CC00928J

data_7135647
_publ_section_title
;
 D&#x2d9;-A radicals fabricated from polychlorinated trityl and pyridinium
 featuring a SOMO-LUMO electronic transition.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7558
_journal_page_last               7562
_journal_paper_doi               10.1039/d6cc00928j
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         '2(C25 H13 Cl8 N), 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C52 H28 Cl16 F6 N2 O7 S2'
_chemical_formula_weight         1538.08
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-28
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                80.449(2)
_cell_angle_beta                 87.704(2)
_cell_angle_gamma                84.824(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1074(3)
_cell_length_b                   16.1060(7)
_cell_length_c                   24.0635(10)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      2.79
_cell_volume                     3085.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42875
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.296
_diffrn_reflns_theta_min         2.792
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.775
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.043
_refine_diff_density_max         2.241
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11140
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0915
_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^)+(0.0966P)^2^+23.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9257
_reflns_number_total             11140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00928j2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7135646--7135649.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7135647
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Restrained distances
 C51A-F6 = C51A-F4 = C51A-F5
 1.33 with sigma of 0.02
 S2-O4 = S2-O6 = S2-O5
 1.44 with sigma of 0.02
 C51A-S2
 1.82 with sigma of 0.02
 C51A-O6
 2.56 with sigma of 0.04
 C51A-O4
 2.58 with sigma of 0.04
 C51A-O5
 2.57 with sigma of 0.04
 S2-O6 \\sim S2A-O5A
 with sigma of 0.02
 C51A-F6 \\sim C51-F5A
 with sigma of 0.02
 C51A-O6 \\sim C51-O5A
 with sigma of 0.04
 S2-O4 \\sim S2-O6 \\sim S2-O5
 with sigma of 0.02
 C51A-O4 \\sim C51A-O6 \\sim C51A-O5
 with sigma of 0.04
 C51A-F4 \\sim C51-F4A
 with sigma of 0.02
 O4-O6 \\sim O6-O5 \\sim O4-O5
 with sigma of 0.04
 O4-O6 \\sim O4A-O5A
 with sigma of 0.04
 O6-O5 \\sim O5A-O6A
 with sigma of 0.04
 C51A-F5 \\sim C51-F6A
 with sigma of 0.02
 C51A-S2 \\sim C51-S2A
 with sigma of 0.02
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-O5 \\sim S2A-O6A
 with sigma of 0.02
 C51A-O4 \\sim C51-O4A
 with sigma of 0.04
 C51A-F6 \\sim C51A-F4 \\sim C51A-F5
 with sigma of 0.02
 F6-F4 \\sim F4-F5 \\sim F5-F6
 with sigma of 0.04
 C51A-O5 \\sim C51-O6A
 with sigma of 0.04
 S2-F6 \\sim S2-F4 \\sim S2-F5
 with sigma of 0.04
 F6-F4 \\sim F5A-F4A
 with sigma of 0.04
 F6-S2 \\sim F5A-S2A
 with sigma of 0.04
 F6-F5 \\sim F5A-F6A
 with sigma of 0.04
 F4-S2 \\sim F4A-S2A
 with sigma of 0.04
 F5-S2 \\sim F6A-S2A
 with sigma of 0.04
 F4-F5 \\sim F4A-F6A
 with sigma of 0.04
 O4-O5 \\sim O4A-O6A
 with sigma of 0.04
2. Rigid bond restraints
 O6, C51A, F6, F4, F5, S2, O4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 F4A, F5A, C51, F6A, S2A, O4A, O5A, O6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O6, C51A, F6, F4, F5, S2, O4, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O5A, F5A, C51, F4A, F6A, S2A, O4A, O6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F5A)=Sof(C51)=Sof(F4A)=Sof(F6A)=Sof(S2A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=1-
 FVAR(1)
 Sof(C51A)=Sof(F6)=Sof(F4)=Sof(F5)=Sof(S2)=Sof(O4)=Sof(O6)=Sof(O5)=FVAR(1)
6.a Free rotating group:
 O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C37(H37), C16(H16), C28(H28), C26(H26), C35(H35), C22(H22),
 C24(H24), C41(H41), C8(H8), C43(H43), C12(H12), C46(H46), C4(H4), C49(H49),
 C47(H47), C48(H48), C3(H3), C1(H1), C2(H2)
6.c Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              94307
_olex2_submission_special_instructions 'No special instructions were received'