Information card for entry 4318422

Structure parameters

• Formula: C6 H14 Cu N4 O12
• Calculated formula: C6 H14 Cu N4 O12
• SMILES: [OH2][Cu]12([O]=C(C(=O)O1)NC(=O)N)([O]=C(C(=O)O2)NC(=O)N)[OH2].O.O
• Title of publication: Flexible Square Supramolecular Rings with Hydrogen-Bonded Bushing in Solid-State Oxalurate Complexes: Versatility of the Oxalurate Ligand in Covalent and Noncovalent Binding
• Authors of publication: Larry R. Falvello; Raquel Garde; Milagros Tomás
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4599 - 4604
• a: 5.2584 ± 0.0008 Å
• b: 6.8332 ± 0.0015 Å
• c: 10.314 ± 0.002 Å
• α: 72.69 ± 0.02°
• β: 83.39 ± 0.02°
• γ: 71.266 ± 0.016°
• Cell volume: 334.99 ± 0.12 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 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: 0.0312
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No