Information card for entry 1513064

Structure parameters

• Common name: potassium violurate methanol solvate
• Formula: C10 H12 K N6 O10 S0
• Calculated formula: C10 H12 K N6 O10
• SMILES: [K+].O=C1NC(=O)NC(=O)C\1=N/O.O=C1NC(=O)NC(=O)/C1=N\[O-].OC.OC
• 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: 6.444 ± 0.003 Å
• b: 7.527 ± 0.003 Å
• c: 17.57 ± 0.008 Å
• α: 90.391 ± 0.014°
• β: 99.196 ± 0.014°
• γ: 97.017 ± 0.014°
• Cell volume: 834.7 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No