Information card for entry 4318954

Structure parameters

• Common name: creatinine zinc phosphate hydrate
• Formula: C8 H20 N6 O12 P2 Zn2
• Calculated formula: C8 H20 N6 O12 P2 Zn2
• SMILES: [Zn]1(OP(=O)(O)O[Zn](OP(=O)(O1)O)([OH2])[N]1=C(N)N(C)CC1=O)([OH2])[N]1=C(N)N(C)CC1=O
• Title of publication: C4N3OH7·Zn(H2O)HPO4, a Neutral Zincophosphate Cluster
• Authors of publication: Macdonald, Iona; Harrison, William T. A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Journal issue: 24
• Pages of publication: 6184 - 6186
• a: 9.2956 ± 0.0005 Å
• b: 11.2077 ± 0.0006 Å
• c: 19.8319 ± 0.0012 Å
• α: 80.314 ± 0.001°
• β: 78.829 ± 0.001°
• γ: 89.241 ± 0.001°
• Cell volume: 1997.69 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No