Formalizing structure-property relationships of highly-oxidizing and weakly-reducing organic cyanoarene photocatalysts
Hosford, Brandon; Patel, Aatmik; Calderón-Oliver, Rolando; Thompson, Maren B.; Cortez, Jennifer S.; Lamb, Jessica R.; Chemical Communications  (2026) –; doi:10.1039/D6CC01391K

data_7135729
_publ_section_title
;
 Formalizing structure-property relationships of highly-oxidizing and
 weakly-reducing organic cyanoarene photocatalysts.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8947
_journal_page_last               8951
_journal_paper_doi               10.1039/d6cc01391k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C50 H18 Cl F18 N5, C4 H8 O2'
_chemical_formula_sum            'C128 H68 F36 N10 O8'
_chemical_formula_weight         2484.70
_chemical_name_common            2,7-CF3-3CzClIPN
_chemical_name_systematic
(2s,4r,6s)-2,4,6-tris(2,7-bis(trifluoromethyl)-9H-carbazol-9-yl)-5-chloroisophthalonitrile
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-03-06 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.282(2)
_cell_length_b                   17.8335(18)
_cell_length_c                   26.8489(18)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.29
_cell_volume                     10806.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'SHELXLE, Hubschle, C. B. et al. J. Appl. Cryst. 44, (2011), 1281-1284.'
_computing_publication_material
'SHELXLE, Hubschle, C. B. et al. J. Appl. Cryst. 44, (2011), 1281-1284.'
_computing_structure_refinement
'SHELXL, Sheldrick, G. M. Acta Cryst. (2015) C71, 3-8.'
_computing_structure_solution
'SHELXT, Sheldrick, G. M. Acta Cryst. (2015) A71, 3-8.'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon-II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            125192
_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         26.406
_diffrn_reflns_theta_min         1.937
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Krause, L. et al. J. Appl. Cryst. (2015), 48, 3-10'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       prism
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6640
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         22166
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0601P)^2^+12.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15344
_reflns_number_total             22166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc01391k2.cif
_cod_data_source_block           26015b_a
_cod_depositor_comments          'Adding full bibliography for 7135729.cif.'
_cod_original_cell_volume        10806.7(17)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C116 H68 C12 F36 N10 O8'
_cod_database_code               7135729
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              12410