Information card for entry 7207528

Structure parameters

• Chemical name: tetraaquabis(3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2- olato)copper(II)
• Formula: C16 H10 Cu N8 O8
• Calculated formula: C16 H10 Cu N8 O8
• SMILES: C1(=O)NC(=O)C(=C1C(=C=N[Cu]([OH2])(N=C=C(C1=C(C(=O)NC1=O)C#N)C#N)([OH2])([OH2])[OH2])C#N)C#N
• 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: 6.9985 ± 0.0009 Å
• b: 8.0047 ± 0.0011 Å
• c: 9.5314 ± 0.0014 Å
• α: 88.986 ± 0.011°
• β: 68.71 ± 0.013°
• γ: 84.342 ± 0.013°
• Cell volume: 495 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No