Subporphyrazine scaffolds as emerging electron acceptors for long-lived charge separation.
Krishna, Swathi; Cañizares-Espada, Elena; Guzmán, David; Bo, Yifan; Clark, Timothy; Torres, Tomás; Guldi, Dirk M.; Rodríguez-Morgade, M Salomé; Chemical science 17 (2026) 5563–5575; doi:10.1039/d5sc08213g

data_1576900
_publ_section_title
;
 Subporphyrazine scaffolds as emerging electron acceptors for long-lived
 charge separation.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5563
_journal_page_last               5575
_journal_paper_doi               10.1039/d5sc08213g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C42.75 H36.5 B Cl0.75 N6 O13'
_chemical_formula_weight         879.67
_chemical_name_common            DGR-OPh_200K
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2026-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.236(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.747(3)
_cell_length_b                   7.8119(7)
_cell_length_c                   30.271(3)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      19.5722
_cell_measurement_theta_min      2.6679
_cell_volume                     8529.1(13)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2810
_diffrn_reflns_av_unetI/netI     0.1536
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            104695
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3654
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloroethane'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7573
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2174
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1212P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2511
_reflns_number_gt                3275
_reflns_number_total             7573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08213g2.cif
_cod_data_source_block           02493DavidGuzman
_cod_original_formula_sum        'C42.75 H36.50 B Cl0.75 N6 O13'
_cod_database_code               1576900
_shelx_res_checksum              52694