Information card for entry 4502686

Structure parameters

• Common name: [bnlH]2[Cu(II)(mal)2(H2O)2]
• Chemical name: [bnlH]2[Cu(II)(mal)2(H2O)2]
• Formula: C20 H28 Cu N2 O10
• Calculated formula: C20 H28 Cu N2 O10
• SMILES: O=C1O[Cu]2([OH2])(OC(=O)C1)OC(=O)CC(=O)O2.[NH3+]Cc1ccccc1.c1c(C[NH3+])cccc1.O
• 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: 8.4584 ± 0.0004 Å
• b: 11.7116 ± 0.0005 Å
• c: 22.0485 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2184.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No