Information card for entry 2003063

Structure parameters

• Common name: Br-TEMPO
• Chemical name: 4-(4-bromophenyl)methyleneamino-2,2,6,6-tetramethylpiperidin-1-oxyl
• Formula: C16 H22 Br N2 O
• Calculated formula: C16 H22 Br N2 O
• SMILES: Brc1ccc(/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: 7.541 ± 0.001 Å
• b: 20.848 ± 0.003 Å
• c: 10.591 ± 0.001 Å
• α: 90°
• β: 91.56 ± 0.01°
• γ: 90°
• Cell volume: 1664.4 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1421
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes