Information card for entry 2105628

Structure parameters

• Common name: 3-Py-TEMPO
• Chemical name: 4-(3-pyridylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C15 H22 N3 O
• Calculated formula: C15 H22 N3 O
• SMILES: O=[N]1C(CC(/N=C/c2cccnc2)CC1(C)C)(C)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: 12.425 ± 0.005 Å
• b: 11.598 ± 0.004 Å
• c: 11.038 ± 0.005 Å
• α: 90°
• β: 109.53 ± 0.04°
• γ: 90°
• Cell volume: 1499.1 ± 1.1 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No