Information card for entry 2105627

Structure parameters

• Common name: MeS-Ph-TEMPO
• Chemical name: 4-(4-methylthiophenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C17 H25 N2 O S
• Calculated formula: C17 H25 N2 O S
• SMILES: S(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: 13.5737 ± 0.0018 Å
• b: 11.8796 ± 0.0018 Å
• c: 11.1628 ± 0.0016 Å
• α: 90°
• β: 98.76 ± 0.011°
• γ: 90°
• Cell volume: 1779 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0609
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No