Information card for entry 2105633

Structure parameters

• Common name: 4-MeSO2-Ph-TEMPO
• Chemical name: 4-(4-mesylphenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C17 H25 N2 O3 S
• Calculated formula: C17 H25 N2 O3 S
• SMILES: S(=O)(=O)(c1ccc(/C=N/C2CC([N](=O)C(C2)(C)C)(C)C)cc1)C
• Title of publication: TEMPO radicals showing magnetic interactions. II. 4-(Benzylideneamino)-TEMPO and related compounds
• Authors of publication: Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Takada, Kiwamu; Kan-nari, Eiji; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1057 - 1067
• a: 11.1835 ± 0.0018 Å
• b: 15.487 ± 0.002 Å
• c: 11.566 ± 0.0018 Å
• α: 90°
• β: 114.539 ± 0.011°
• γ: 90°
• Cell volume: 1822.3 ± 0.5 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No