Information card for entry 2016953

Structure parameters

• Chemical name: sodium(I) 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate dihydrate
• Formula: C8 H5 N4 Na O4
• Calculated formula: C8 H5 N4 Na O4
• SMILES: [Na+].O=C1NC([O-])=C(C1=C(C#N)C#N)C#N.O.O
• Title of publication: Luminescence properties of three structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate and alkaline metals (Na, K and Rb)
• Authors of publication: Tafeenko, Viktor A.; Gurskiy, Stanislav I.; Baranov, Andrey N.; Kaisarova, Tatiana V.; Aslanov, Leonid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: m52 - m55
• a: 3.6549 ± 0.0008 Å
• b: 10.192 ± 0.0012 Å
• c: 14.8401 ± 0.0016 Å
• α: 108.849 ± 0.012°
• β: 94.079 ± 0.012°
• γ: 91.58 ± 0.02°
• Cell volume: 521.09 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes