Synthesis and photoinduced behavior of DPP-anchored nitronyl nitroxides: a multifaceted approach
Tretyakov, Evgeny; Gorbunov, Dmitry; Gritsan, Nina; Keerthi, Ashok; Baumgarten, Martin; Schollmeyer, Dieter; Ivanov, Mikhail; Sergeeva, Anna; Fedin, Matvey; RSC Advances 14 (2024) 6178–6189; doi:10.1039/D4RA00916A

data_7248184
_publ_section_title
;
 Synthesis and photoinduced behavior of DPP-anchored nitronyl nitroxides:
 a multifaceted approach
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              6178
_journal_page_last               6189
_journal_paper_doi               10.1039/D4RA00916A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C40 H54 N6 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C41 H56 Cl2 N6 O6 S2'
_chemical_formula_weight         863.93
_chemical_name_systematic
3,6-Bis(5-(4,4,5,5-tetramethyl-4,5-dihydro-3oxid-1-oxyl-1-H-imidazol-2-yl)-thiophene-2yl)-2,5-dihexyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
_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
_audit_block_doi                 10.5517/ccdc.csd.cc221nc5
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-05 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                67.095(10)
_cell_angle_beta                 88.242(11)
_cell_angle_gamma                84.135(11)
_cell_formula_units_Z            2
_cell_length_a                   7.4729(10)
_cell_length_b                   16.121(2)
_cell_length_c                   19.743(3)
_cell_measurement_reflns_used    11587
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      62.22
_cell_measurement_theta_min      2.99
_cell_volume                     2179.3(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      ' 1130 frames, detector distance = 40 mm  '
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1830
_diffrn_reflns_av_unetI/netI     0.2738
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24811
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.141
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       needle
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7446
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.3430
_refine_ls_R_factor_gt           0.1407
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3299
_refine_ls_wR_factor_ref         0.4395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1621
_reflns_number_total             7446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00916a2.cif
_cod_data_source_block           NN2-DPP
_cod_original_cell_volume        2179.4(5)
_cod_database_code               7248184
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              25475
_shelx_hkl_checksum              12359