Information card for entry 2008273

Structure parameters

• Chemical name: calcium hydronium decavanadate hexadecahydrate
• Formula: Ca2 H38 O46 V10
• Calculated formula: Ca2 H38 O46 V10
• SMILES: [Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O12[V]345(O[V]678([O]9%10%114[V]4(O3)(O[V]3%122%10[O]2%10%13%14[V]%15%16%17([O]3[V]9([O]%15[V]3%11%14([O]5[V]512(=O)O[V]%10(O[V]%13(O%17)(O5)(O3)=O)(O%16)(O%12)=O)O8)(O7)(O4)=O)=O)(=O)O6)=O)=O.[OH3+].[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.[OH3+]
• Title of publication: Ca~2~(H~3~ O)~2~[V~10~O~28~]^.^16H~2~O
• Authors of publication: Strukan, Neven; Cindrić, Marina; Kamenar, Boris
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 291 - 293
• a: 9.7172 ± 0.0006 Å
• b: 10.2638 ± 0.0005 Å
• c: 10.5991 ± 0.0004 Å
• α: 89.996 ± 0.004°
• β: 102.938 ± 0.004°
• γ: 110.121 ± 0.004°
• Cell volume: 963.96 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No