Information card for entry 1557266

Structure parameters

• Common name: Hexaaquacalcium Diliturate Dihydrate
• Formula: C8 H20 Ca N6 O18
• Calculated formula: C8 Ca N6 O18
• SMILES: C1(=O)NC(=O)C(=C([O-])N1)N(=O)=O.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.C1(=O)NC(=O)C(=C([O-])N1)N(=O)=O
• Title of publication: Crystal Structures of Hexaaquamagnesium Diliturate Dihydrate, Mg(H2O)6(2+)(C4H2N3O5-)2.2H2O and the Isomorphous Calcium Salt
• Authors of publication: Simonsen, Ole
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 861 - 864
• a: 12.349 ± 0.001 Å
• b: 12.167 ± 0.001 Å
• c: 6.818 ± 0.001 Å
• α: 90°
• β: 97.08 ± 0.01°
• γ: 90°
• Cell volume: 1016.6 ± 0.19 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No