Information card for entry 4502693

Structure parameters

• Common name: [4-fpeaH]2[Cu(mal)2(H2O)2]
• Chemical name: [4-fpeaH]2[Cu(mal)2(H2O)2]
• Formula: C22 H30 Cu F2 N2 O10
• Calculated formula: C22 H30 Cu F2 N2 O10
• SMILES: Fc1ccc(cc1)CC[NH3+].[Cu]12(OC(=O)CC(=O)O1)OC(=O)CC(=O)O2.O.Fc1ccc(cc1)CC[NH3+].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: 13.839 ± 0.003 Å
• b: 8.4833 ± 0.0011 Å
• c: 11.722 ± 0.002 Å
• α: 90°
• β: 113.501 ± 0.015°
• γ: 90°
• Cell volume: 1262 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No