Information card for entry 4502692

Structure parameters

• Common name: [peaH]2[Cu(II)(mal)2(H2O)2]
• Chemical name: [peaH]2[Cu(II)(mal)2(H2O)2]
• Formula: C22 H32 Cu N2 O10
• Calculated formula: C22 H32 Cu N2 O10
• SMILES: [Cu]12([OH2])(OC(=O)CC(=O)O1)([OH2])OC(=O)CC(=O)O2.[NH3+]CCc1ccccc1.[NH3+]CCc1ccccc1
• 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: 11.426 ± 0.001 Å
• b: 8.3564 ± 0.0005 Å
• c: 12.868 ± 0.0012 Å
• α: 90°
• β: 95.21 ± 0.011°
• γ: 90°
• Cell volume: 1223.56 ± 0.17 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: 0.0321
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No