Information card for entry 1562206

Structure parameters

• Formula: C9 H16 Cu N2 O7
• Calculated formula: C9 H16 Cu N2 O7
• SMILES: c1cccc2C[NH2][Cu]3([n]12)(OC(=O)CC(=O)O3)[OH2].O.O
• Title of publication: A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer
• Authors of publication: Manna, Prankrishna; Ray Choudhury, Somnath; Mitra, Monojit; Kumar Seth, Saikat; Helliwell, Madeleine; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2014
• Journal volume: 220
• Pages of publication: 149 - 156
• a: 7.7836 ± 0.0007 Å
• b: 8.8337 ± 0.0008 Å
• c: 10.5814 ± 0.001 Å
• α: 73.478 ± 0.002°
• β: 69.508 ± 0.001°
• γ: 78.549 ± 0.002°
• Cell volume: 649.4 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No