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_7135648
_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         'C28 H12 Cl8 N'
_chemical_formula_sum            'C28 H12 Cl8 N'
_chemical_formula_weight         645.99
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-02
_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                90
_cell_angle_beta                 101.319(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3163(4)
_cell_length_b                   13.5475(4)
_cell_length_c                   15.9782(5)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.66
_cell_volume                     2614.19(14)
_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 0.988
_diffrn_measured_fraction_theta_max 0.987
_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  0.0781
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22742
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.322
_diffrn_reflns_theta_min         3.660
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.051
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7631.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0552P)^2^+0.4100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3565
_reflns_number_total             4726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00928j2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7135646--7135649.cif.'
_cod_database_code               7135648
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.788
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C15(H15), C19(H19), C8(H8), C25(H25), C27(H27), C9(H9),
 C13(H13), C11(H11), C14(H14), C10(H10)
;
_shelx_res_checksum              71131
_olex2_submission_special_instructions 'No special instructions were received'