Information card for entry 4107515

Structure parameters

• Formula: C32 H24 Cu6 O26
• Calculated formula: C32 H24 Cu6 O26
• SMILES: O1[Cu]23[O]4c5c6cccc5C1=[O][Cu](OC1=[O][Cu]57[O]8c9c(cccc9C(O5)=[O][Cu](OC(=[O]2)c2c5c(ccc2)C(=O)O[Cu]4(OC6=O)[O]35)([OH2])([OH2])[OH2])C(=O)O[Cu]28OC(=O)c3c(c1ccc3)[O]72)([OH2])([OH2])[OH2]
• Title of publication: A Structurally Perfect S=1/2 Metal-Organic Hybrid Kagomé Antiferromagnet
• Authors of publication: Emily A. Nytko; Joel S. Helton; Peter Müller; Daniel G. Nocera
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2922 - 2923
• a: 7.0738 ± 0.0006 Å
• b: 10.8611 ± 0.0008 Å
• c: 12.079 ± 0.0009 Å
• α: 104.014 ± 0.001°
• β: 99.412 ± 0.001°
• γ: 98.208 ± 0.001°
• Cell volume: 872.01 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No