Unprecedented Ipso Aromatic Nucleophilic Substitution Upon Oxidative Decarboxylation of Tris-(p-carboxyltetrathiaaryl)methyl (TAM) Radicals: A New Access to Diversely Substituted TAM Radicals
Christophe Decroos; Thierry Prange; Daniel Mansuy; Jean-Luc Boucher; Yun Li; Chem.Commun. 47 (2011) 4805–; doi:10.1039/c1cc10426h

data_7106266
_publ_section_title
;
 Unprecedented Ipso Aromatic Nucleophilic Substitution Upon Oxidative
 Decarboxylation of Tris-(p-carboxyltetrathiaaryl)methyl (TAM) Radicals: A
 New Access to Diversely Substituted TAM Radicals
;
_journal_name_full               Chem.Commun.
_journal_page_first              4805
_journal_paper_doi               10.1039/c1cc10426h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C37 H36 N3 O6 S12'
_chemical_formula_weight         1003.53
_chemical_name_common            TAM(NO2)3
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7705(10)
_cell_length_b                   23.1060(10)
_cell_length_c                   16.2005(10)
_cell_measurement_temperature    293(2)
_cell_volume                     4406.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.813
_diffrn_measured_fraction_theta_max 0.813
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.92770
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5631
_diffrn_reflns_theta_full        32.07
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          2.219
_refine_ls_shift/su_mean         0.120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+9.8204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                5465
_reflns_number_total             5631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10426h.txt
_cod_data_source_block           Li
_cod_database_code               7106266