Information card for entry 7008186

Structure parameters

• Formula: C80 H80 Cu2 N8 O8
• Calculated formula: C80 H80 Cu2 N8 O8
• SMILES: CC(C)(C1=CC2c3cccc(c3)C3=[O][Cu]4([n]5ccc(cc5)c5ccncc5)(OC(=CC(c5cccc(c5)C5=[O][Cu]([n]6ccc(cc6)c6ccncc6)(O1)([O]=2)OC(=C5)C(C)(C)C)=[O]4)C(C)(C)C)OC(=C3)C(C)(C)C)C.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1
• Title of publication: Dinuclear bis-beta-diketonato ligand derivatives of iron(III) and copper(II) and use of the latter as components for the assembly of extended metallo-supramolecular structures.
• Authors of publication: Clegg, Jack K.; Lindoy, Leonard F.; McMurtrie, John C.; Schilter, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 5
• Pages of publication: 857 - 864
• a: 11.8449 ± 0.0007 Å
• b: 11.7625 ± 0.0007 Å
• c: 25.3454 ± 0.0015 Å
• α: 90°
• β: 94.328 ± 0.001°
• γ: 90°
• Cell volume: 3521.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No