Information card for entry 4502687

Structure parameters

• Common name: [S-mbnlH]2[Cu(II)(mal)2(H2O)2]
• Chemical name: [S-mbnlH]2[Cu(II)(mal)2(H2O)2]
• Formula: C22 H32 Cu N2 O10
• Calculated formula: C22 H32 Cu N2 O10
• SMILES: [Cu]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].[NH3+][C@H](c1ccccc1)C.[NH3+][C@H](c1ccccc1)C
• Title of publication: Crystal Engineering of a Series of Arylammonium Copper(II) Malonates
• Authors of publication: Keene, Tony D.; Zimmermann, Iwan; Neels, Antonia; Sereda, Olha; Hauser, Jürg; Liu, Shi-Xia; Decurtins, Silvio
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1854
• a: 11.767 ± 0.003 Å
• b: 8.4377 ± 0.0013 Å
• c: 12.631 ± 0.003 Å
• α: 90°
• β: 93.202 ± 0.019°
• γ: 90°
• Cell volume: 1252.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No