Information card for entry 2005386

Structure parameters

• Chemical name: 2(2-hydroxy-5,5-dimethylcyclohexan-1,3-dione)-5,5-dimethylcyclo- hexan-1,3-dionato caesium monohydrate
• Formula: C16 H23 Cs O6
• Calculated formula: C16 H22 Cs O6
• SMILES: [Cs+].[O-]C1=C(C(=O)CC(C1)(C)C)C1(C(=O)CC(CC1=O)(C)C)O.O
• Title of publication: Caesium 2-(2-Hydroxy-5,5-dimethyl-1,3-dioxo-2-cyclohexyl)-5,5-dimethyl-1,3-cyclohexanedionato(1‒) Monohydrate
• Authors of publication: Barnes, J. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2185 - 2188
• a: 15.89 ± 0.002 Å
• b: 12.264 ± 0.002 Å
• c: 9.147 ± 0.002 Å
• α: 90°
• β: 93.9 ± 0.02°
• γ: 90°
• Cell volume: 1778.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0537
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1303
• Weighted residual factors for significantly intense reflections: 0.1284
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No