Information card for entry 1556709

Structure parameters

• Formula: C8 H10 Br2 Cu N4 O
• Calculated formula: C8 H10 Br2 Cu N4 O
• SMILES: c1[n]2c(C(OCC)=[NH][Cu]2(Br)Br)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: 7.3737 ± 0.0009 Å
• b: 8.4147 ± 0.0011 Å
• c: 10.6554 ± 0.0014 Å
• α: 83.614 ± 0.005°
• β: 76.079 ± 0.005°
• γ: 75.706 ± 0.005°
• Cell volume: 620.91 ± 0.14 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: 0.0709
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No