Information card for entry 7216399

Structure parameters

• Formula: C18 H22 Cu N2 O6
• Calculated formula: C18 H22 Cu N2 O6
• SMILES: [Cu]123[N](c4c([N]2=CC(=C(O1)C)C(=O)C)cccc4)=CC(=C(O3)C)C(=O)C.O.O
• 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: 8.0257 ± 0.0003 Å
• b: 19.2831 ± 0.0006 Å
• c: 23.3907 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3620 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No