Information card for entry 4502689

Structure parameters

• Common name: [4-cbnlH]2[Cu(II)(mal)2(H2O)2]
• Chemical name: [4-cbnlH]2[Cu(II)(mal)2(H2O)2]
• Formula: C22 H28 Cu N2 O14
• Calculated formula: C22 H28 Cu N2 O14
• SMILES: C1C(=O)O[Cu]2(OC(=O)CC(=O)O2)(OC1=O)([OH2])[OH2].C(=O)(c1ccc(cc1)C[NH3+])O.C(=O)(c1ccc(cc1)C[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: 13.8639 ± 0.0006 Å
• b: 8.2453 ± 0.0004 Å
• c: 11.7648 ± 0.0005 Å
• α: 90°
• β: 102.544 ± 0.002°
• γ: 90°
• Cell volume: 1312.76 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No