Information card for entry 4502690

Structure parameters

• Common name: [4-fmbnlH]2[Cu(mal)2(H2O)2]
• Chemical name: [4-fmbnlH]2[Cu(mal)2(H2O)2]
• Formula: C22 H26 Cu F6 N2 O10
• Calculated formula: C22 H26 Cu F6 N2 O10
• SMILES: C1(=O)O[Cu]2([OH2])(OC(=O)C1)(OC(=O)CC(=O)O2)[OH2].FC(F)(F)c1ccc(C[NH3+])cc1.FC(F)(F)c1ccc(C[NH3+])cc1
• 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: 11.887 ± 0.005 Å
• b: 8.328 ± 0.005 Å
• c: 13.892 ± 0.005 Å
• α: 90°
• β: 100.635 ± 0.005°
• γ: 90°
• Cell volume: 1351.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No