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_7135646
_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         'C24 H10 Cl8 N'
_chemical_formula_sum            'C24 H10 Cl8 N'
_chemical_formula_weight         595.974
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_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                77.165(5)
_cell_angle_beta                 86.376(4)
_cell_angle_gamma                71.324(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0726(9)
_cell_length_b                   11.5152(13)
_cell_length_c                   13.8359(16)
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.28
_cell_volume                     1187.9(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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40429
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9917
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.50
_diffrn_reflns_theta_min         3.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.799
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.7206.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             601.107
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.4158
_refine_diff_density_min         -0.4651
_refine_diff_density_rms         0.0590
_refine_ls_d_res_high            0.8285
_refine_ls_d_res_low             13.4897
_refine_ls_goodness_of_fit_ref   1.0337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0337
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.9896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4028
_reflns_number_total             4326
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6cc00928j2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7135646--7135649.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7135646
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C10(H10), C11(H11), C21(H21), C4(H4), C7(H7), C9(H9),
 C8(H8), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'