Information card for entry 2311811

Structure parameters

• Common name: calcium iodide heptahydrate
• Chemical name: Calccium iodide heptahydrate
• Formula: Ca2 H28 I4 O14
• Calculated formula: Ca2 H28 I4 O14
• SMILES: [I-].[I-].[I-].[I-].[Ca]1([OH2][Ca]([OH2]1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• 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: 9.841 ± 0.002 Å
• b: 16.53 ± 0.005 Å
• c: 14.639 ± 0.005 Å
• α: 90°
• β: 92.17 ± 0.02°
• γ: 90°
• Cell volume: 2379.6 ± 1.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0327
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No