Information card for entry 2014812

Structure parameters

• Chemical name: Ammonium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1H-pyrrol-2-olate monohydrate
• Formula: C8 H7 N5 O3
• Calculated formula: C8 H7 N5 O3
• SMILES: [O-]C1NC(=O)C(=C(C#N)/C#N)/C=1C#N.O.[NH4+]
• Title of publication: Ammonium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate monohydrate
• Authors of publication: Tafeenko, Viktor A.; Peschar, Rene; Kajukov, Yakov S.; Kornilov, Kirill N.; Aslanov, Leonid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o366 - o368
• a: 7.2618 ± 0.0011 Å
• b: 7.5232 ± 0.0012 Å
• c: 19.033 ± 0.005 Å
• α: 90°
• β: 92.745 ± 0.01°
• γ: 90°
• Cell volume: 1038.6 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes