Information card for entry 2242078

Structure parameters

• Common name: tricaesium citrate monohydrate
• Chemical name: Tricaesium citrate monohydrate
• Formula: C6 H7 Cs3 O8
• Calculated formula: C6 H7 Cs3 O8
• SMILES: [Cs+].[Cs+].[Cs+].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O
• Title of publication: Tricaesium citrate monohydrate, Cs~3~C~6~H~5~O~7~·H~2~O: crystal structure and DFT comparison
• Authors of publication: Rammohan, Alagappa; Sarjeant, Amy A.; Kaduk, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 520 - 523
• a: 7.7529 ± 0.0003 Å
• b: 12.0281 ± 0.0004 Å
• c: 13.8043 ± 0.0005 Å
• α: 90°
• β: 97 ± 0.002°
• γ: 90°
• Cell volume: 1277.69 ± 0.08 ų
• Cell temperature: 100.02 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes