Information card for entry 7026751

Structure parameters

• Formula: C17 H18 Cu N4 O8
• Calculated formula: C17 H18 Cu N4 O8
• SMILES: [Cu]12([n]3cccc4c5nccnc5c5ccc[n]1c5c34)(OC(=O)CC(=O)O2)[OH2].O.O.O
• Title of publication: Stabilization of acyclic water tetramer in a copper(II) malonate framework structure.
• Authors of publication: Deshpande, Megha S.; Kumbhar, Avinash S.; Näther, Christian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 9146 - 9152
• a: 9.3409 ± 0.0005 Å
• b: 6.7694 ± 0.0004 Å
• c: 29.1721 ± 0.0015 Å
• α: 90°
• β: 94.913 ± 0.006°
• γ: 90°
• Cell volume: 1837.84 ± 0.18 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No