Information card for entry 7221717

Structure parameters

• Formula: C40 H39 Cu N7 O6
• Calculated formula: C40 H39 Cu N7 O6
• SMILES: [Cu]12(Oc3c(OC)cccc3C=[N]1c1c(n(n(c1=O)c1ccccc1)C)C)Oc1c(OC)cccc1C=[N]2c1c(n(n(c1=O)c1ccccc1)C)C.N#CC
• Title of publication: Cobalt(ii/iii), nickel(ii) and copper(ii) coordination clusters employing a monoanionic Schiff base ligand: synthetic, topological and computational mechanistic aspects
• Authors of publication: Loukopoulos, Edward; Berkoff, Benjamin; Griffiths, Kieran; Keeble, Victoria; Dokorou, Vassiliki N.; Tsipis, Athanassios C.; Escuer, Albert; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 35
• Pages of publication: 6753
• a: 10.5901 ± 0.0009 Å
• b: 12.6454 ± 0.001 Å
• c: 14.7745 ± 0.0012 Å
• α: 72.448 ± 0.007°
• β: 82.861 ± 0.007°
• γ: 88.524 ± 0.007°
• Cell volume: 1871.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0503
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No