Information card for entry 2013567

Structure parameters

• Chemical name: Potassium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1H-pyrrol-2-olate
• Formula: C8 H K N4 O2
• Calculated formula: C8 H K N4 O2
• SMILES: [K+].O=C1NC([O-])=C(C1=C(C#N)C#N)C#N
• Title of publication: Potassium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
• Authors of publication: Tafeenko, Viktor A.; Kaukova, Olga V.; Peschar, Rene; Petrov, Aleksandr V.; Aslanov, Leonid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: m421 - m423
• a: 4.1614 ± 0.001 Å
• b: 9.391 ± 0.002 Å
• c: 21.571 ± 0.003 Å
• α: 90°
• β: 95.02 ± 0.01°
• γ: 90°
• Cell volume: 839.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes