Information card for entry 7008191

Structure parameters

• Formula: C64 H82 Fe2 O13
• Calculated formula: C64 H82 Fe2 O13
• SMILES: [Fe]12345[O]=C(C(C)(C)C)C=C(O1)c1cccc(c1)C1=CC(=[O][Fe]67(O1)(OC(=CC(=[O]6)C(C)(C)C)c1cccc(C(=[O]3)C=C(O2)C(C)(C)C)c1)[O]=C(c1cccc(C(=CC(=[O]4)C(C)(C)C)O5)c1)C=C(O7)C(C)(C)C)C(C)(C)C.CCOCC
• 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: 17.6982 ± 0.0015 Å
• b: 19.0959 ± 0.0016 Å
• c: 20.157 ± 0.0017 Å
• α: 90°
• β: 111.649 ± 0.001°
• γ: 90°
• Cell volume: 6331.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.072
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No