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_7135649
_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         'C33 H17 Cl8 N, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C35 H19 Cl10 F3 N O3 S'
_chemical_formula_weight         945.07
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2026-02-08 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.261(3)
_cell_angle_beta                 96.458(3)
_cell_angle_gamma                96.987(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2874(4)
_cell_length_b                   8.3231(4)
_cell_length_c                   28.0291(14)
_cell_measurement_reflns_used    7430
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.18
_cell_volume                     1904.06(16)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_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  0.1494
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38981
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.908
_diffrn_reflns_theta_min         3.178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.679
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4909
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1642 before and 0.1076 after correction.
The Ratio of minimum to maximum transmission is 0.6518.
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    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.1079
_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^)+(0.1367P)^2^+15.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.2901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4790
_reflns_number_total             6916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00928j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7135646--7135649.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7135649
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.791
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6
 1.47 with sigma of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C4(H4), C32(H32), C20(H20), C24(H24), C26(H26), C11(H11), C10(H10),
 C9(H9), C8(H8), C14(H14), C17(H17), C16(H16), C15(H15)
3.c Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C22), C11(C10,C9,C8,C7,C12), C14(C13,C18,C17,C16,C15)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              71181
_olex2_submission_special_instructions 'No special instructions were received'