Information card for entry 2003061

Structure parameters

• Common name: 3,5-diCl-TEMPO
• Chemical name: 4-(3,5-dichlorophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C16 H21 Cl2 N2 O
• Calculated formula: C16 H21 Cl2 N2 O
• SMILES: Clc1cc(/C=N/C2CC([N](=O)C(C2)(C)C)(C)C)cc(Cl)c1
• 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: 14.035 ± 0.003 Å
• b: 22.964 ± 0.003 Å
• c: 10.71 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3451.8 ± 1.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes