Information card for entry 7106266

Structure parameters

• Common name: TAM(NO2)3
• Formula: C37 H36 N3 O6 S12
• Calculated formula: C37 H36 N3 O6 S12
• SMILES: [C](c1c2c(c(c3c1SC(S3)(C)C)N(=O)=O)SC(S2)(C)C)(c1c2c(c(c3c1SC(S3)(C)C)N(=O)=O)SC(S2)(C)C)c1c2c(c(c3c1SC(S3)(C)C)N(=O)=O)SC(S2)(C)C
• Title of publication: Unprecedented Ipso Aromatic Nucleophilic Substitution Upon Oxidative Decarboxylation of Tris-(p-carboxyltetrathiaaryl)methyl (TAM) Radicals: A New Access to Diversely Substituted TAM Radicals
• Authors of publication: Christophe Decroos; Thierry Prange; Daniel Mansuy; Jean-Luc Boucher; Yun Li
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4805
• a: 11.7705 ± 0.001 Å
• b: 23.106 ± 0.001 Å
• c: 16.2005 ± 0.001 Å
• α: 90°
• β: 90.12 ± 0.05°
• γ: 90°
• Cell volume: 4406 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.9277 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No