Information card for entry 7106785

Structure parameters

• Formula: C17 H27 Al F N3 O6
• Calculated formula: C17 H27 Al F N3 O6
• SMILES: C1C[N]23CC[N]4(CC[N]51CC(=O)O[Al]345(F)OC(=O)C2)Cc1ccccc1.O.O
• Title of publication: Stable aluminium fluoride chelates with triazacyclononane derivatives proved by X-ray crystallography and 18F-labeling study
• Authors of publication: Dinesh Shetty; Soo Young Choi; Jae Jeong; Ji Youn Lee; Lathika Hoigebazar; Yun-Sang Lee; Dong Soo Lee; June-Key Chung; Myung Chul Lee; Young Keun Chung
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9732
• a: 13.9007 ± 0.0006 Å
• b: 7.1927 ± 0.0005 Å
• c: 19.9931 ± 0.0012 Å
• α: 90°
• β: 106.473 ± 0.003°
• γ: 90°
• Cell volume: 1916.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No