Information card for entry 2003064

Structure parameters

• Common name: I-TEMPO(a)
• Chemical name: 4-(4-iodophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C16 H22 I N2 O
• Calculated formula: C16 H22 I N2 O
• SMILES: Ic1ccc(/C=N/C2CC([N](=O)C(C2)(C)C)(C)C)cc1
• Title of publication: TEMPO radicals showing magnetic interactions. I. 4-(4-Halobenzylideneamino)TEMPO and related compounds
• Authors of publication: Iwasaki, Fujiko; Yoshikawa, Joseph H.; Yamamoto, Hajime; Kan-nari, Eiji; Takada, Kiwamu; Yasui, Masanori; Ishida, Takayuki; Nogami, Takashi
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 231 - 245
• a: 5.889 ± 0.004 Å
• b: 25.851 ± 0.003 Å
• c: 11.322 ± 0.003 Å
• α: 90°
• β: 105.27 ± 0.03°
• γ: 90°
• Cell volume: 1662.8 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.071
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes