Information card for entry 2311809

Structure parameters

• Common name: calcium bromide nonahydrate
• Chemical name: Calcium bromide nonahydrate
• Formula: Br2 Ca H18 O9
• Calculated formula: Br2 Ca H18 O9
• SMILES: [Br-].[Br-].[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.
• Authors of publication: Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 876 - 881
• a: 7.8354 ± 0.0008 Å
• b: 8.7538 ± 0.0005 Å
• c: 18.2615 ± 0.0018 Å
• α: 90°
• β: 101.041 ± 0.008°
• γ: 90°
• Cell volume: 1229.36 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0397
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No