Information card for entry 1513065

Structure parameters

• Common name: potassium violurate dihydrate
• Formula: C4 H2 K N3 O6
• Calculated formula: C4 H6 K N3 O6
• SMILES: [K+].N1C(=O)C(=N\[O-])/C(=O)NC1=O.O.O
• Title of publication: Crystal structures and physical properties of 5-sulfosalicylate and violurate metal-organic crystals – experimental vs. theoretical study
• Authors of publication: Storp, Jüergen; Stolle, Cornelia; Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Coordination Chemistry
• Year of publication: 2012
• Journal volume: 65
• Pages of publication: 2055
• a: 11.296 ± 0.005 Å
• b: 11.981 ± 0.004 Å
• c: 6.493 ± 0.003 Å
• α: 90°
• β: 105.347 ± 0.013°
• γ: 90°
• Cell volume: 847.4 ± 0.6 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 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 all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1485
• 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