Information card for entry 7207531

Structure parameters

• Chemical name: diacetonitrile(3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2- olato)copper(I)
• Formula: C12 H7 Cu N6 O2
• Calculated formula: C12 H7 Cu N6 O2
• 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: 5.3101 ± 0.0007 Å
• b: 15.741 ± 0.001 Å
• c: 8.506 ± 0.0001 Å
• α: 90°
• β: 105.2 ± 0.01°
• γ: 90°
• Cell volume: 686.11 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No