Information card for entry 2240213

Structure parameters

• Common name: Zinc chloride 4.5-hydrate
• Chemical name: Hexaaquazinc tetrachloridozinc trihydrate
• Formula: Cl2 H9 O4.5 Zn
• Calculated formula: Cl4 H18 O9 Zn2
• SMILES: [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Zn](Cl)(Cl)([Cl-])[Cl-].O.O.O
• Title of publication: Crystal structures of ZnCl~2~·2.5H~2~O, ZnCl~2~·3H~2~O and ZnCl~2~·4.5H~2~O
• Authors of publication: Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 515 - 518
• a: 6.9795 ± 0.0003 Å
• b: 12.5421 ± 0.0006 Å
• c: 18.1849 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1591.86 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes