Information card for entry 7216402

Structure parameters

• Formula: C22 H26 Cu N2 O8
• Calculated formula: C22 H26 Cu N2 O8
• SMILES: [Cu]123[N](c4c([N]2=CC(=C(O1)OCC)C(=O)OCC)cccc4)=CC(=C(O3)OCC)C(=O)OCC
• Title of publication: Water channels and zipper structures in Schiff base-like Cu(ii) and Ni(ii) mononuclear complexes
• Authors of publication: Lochenie, Charles; Schlamp, Stephan; Railliet, Antoine P.; Robeyns, Koen; Weber, Birgit; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 6.7484 ± 0.0001 Å
• b: 21.9827 ± 0.0003 Å
• c: 16.0526 ± 0.0002 Å
• α: 90°
• β: 105.172 ± 0.001°
• γ: 90°
• Cell volume: 2298.37 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No