Information card for entry 2017506

Structure parameters

• Chemical name: caesium(I) 3-cyano-4-dicyanomethylene-2,5-dioxopyrrolidin-3-ide
• Formula: C8 H Cs N4 O2
• Calculated formula: C8 H Cs N4 O2
• SMILES: [Cs+].O=C1C(C(=C([O-])N1)C#N)=C(C#N)C#N
• Title of publication: Luminescence properties of the structure built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate and caesium(I)
• Authors of publication: Tafeenko, Viktor A.; Gurskiy, Stanislav I.; Fazylbekov, Marat F.; Baranov, Andrey N.; Aslanov, Leonid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: m32 - m34
• a: 5.8737 ± 0.0009 Å
• b: 9.2927 ± 0.0011 Å
• c: 9.6759 ± 0.0011 Å
• α: 113.04 ± 0.011°
• β: 90.834 ± 0.013°
• γ: 100.401 ± 0.012°
• Cell volume: 475.9 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes