Information card for entry 2016313

Structure parameters

• Chemical name: tetraaquabis(3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2-\ olato)cadmium(II) 1,4-dioxane solvate
• Formula: C20 H18 Cd N8 O10
• Calculated formula: C20 H18 Cd N8 O10
• SMILES: C1(=O)C(C(C(=O)N1)=C(C#N)C#N)=C=N[Cd](N=C=C1C(=O)NC(=O)C1=C(C#N)C#N)([OH2])([OH2])([OH2])[OH2].O1CCOCC1
• Title of publication: Luminescent properties of three structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate and cadmium
• Authors of publication: Tafeenko, Viktor A.; Panin, Gennady N.; Baranov, Andrey N.; Bardasov, Ivan N.; Aslanov, Leonid A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m541 - m547
• a: 6.9511 ± 0.001 Å
• b: 8.4052 ± 0.0012 Å
• c: 11.3293 ± 0.0016 Å
• α: 84.61 ± 0.02°
• β: 72.523 ± 0.01°
• γ: 88.34 ± 0.01°
• Cell volume: 628.57 ± 0.16 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: 0.0813
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes