Information card for entry 1556706

Structure parameters

• Formula: C10 H16 Cl2 Cu N4 O2
• Calculated formula: C10 H16 Cl2 Cu N4 O2
• SMILES: c1[n]2c(C(=[NH][Cu]2([OH]CC)(Cl)Cl)OCC)c(C#N)n1C
• Title of publication: Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis
• Authors of publication: Gayfullina, R.; Jaaskelainen, S.; Koshevoy, I.O.; Hirva, P.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 87
• a: 5.6535 ± 0.0005 Å
• b: 10.3149 ± 0.0008 Å
• c: 13.5498 ± 0.001 Å
• α: 108.336 ± 0.003°
• β: 95.921 ± 0.003°
• γ: 98.615 ± 0.003°
• Cell volume: 732.01 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No