Information card for entry 4502694

Structure parameters

• Common name: [daxH2][Cu(II)(mal)2(H2O)].2H2O
• Chemical name: [daxH2][Cu(II)(mal)2(H2O)].2H2O
• Formula: C14 H24 Cu N2 O11
• Calculated formula: C14 H24 Cu N2 O11
• SMILES: [Cu]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)[OH2].O.O.c1c(ccc(c1)C[NH3+])C[NH3+]
• 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: 8.4845 ± 0.0008 Å
• b: 8.2544 ± 0.0004 Å
• c: 26.994 ± 0.002 Å
• α: 90°
• β: 93.871 ± 0.011°
• γ: 90°
• Cell volume: 1886.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No