Information card for entry 7207530

Structure parameters

• Chemical name: tetraaquabis(3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2- olato)copper(II) hydrate
• Formula: C16 H12 Cu N8 O9
• Calculated formula: C16 H12 Cu N8 O9
• SMILES: [Cu]([OH2])([OH2])(N=C=C1C(=O)NC(=O)C1=C(C#N)C#N)N=C=C1C(C(=O)NC1=O)=C(C#N)C#N.O.O.O
• Title of publication: The luminescent properties of structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrole-2-olate and copper(I,II) cations
• Authors of publication: Gurskiy, Stanislav I.; Tafeenko, Viktor A.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2721
• a: 6.753 ± 0.001 Å
• b: 11.707 ± 0.002 Å
• c: 14.382 ± 0.002 Å
• α: 103.56 ± 0.01°
• β: 97.73 ± 0.01°
• γ: 101.01 ± 0.01°
• Cell volume: 1065.6 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No