Information card for entry 7008190

Structure parameters

• Formula: C104 H136 Cu4 N4 O20
• Calculated formula: C104 H136 Cu4 N4 O20
• SMILES: CC(C)(C)C1C=C2c3cccc(c3)C3=[O][Cu]45(OC(=C3)C(C)(C)C)[O]=C(c3cccc(C6=[O][Cu]([n]7cc[n](cc7)[Cu]789[O]=C(c%10cccc(C%11=CC(C(C)(C)C)=[O][Cu]%12([n]%13cc[n]5cc%13)(O%11)OC(=CC(=[O]%12)c5cccc(c5)C(=[O]8)C=C(O9)C(C)(C)C)C(C)(C)C)c%10)C=C(O7)C(C)(C)C)([O]=1)(O2)OC(=C6)C(C)(C)C)c3)C=C(O4)C(C)(C)C.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• 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: 37.359 ± 0.003 Å
• b: 14.9784 ± 0.001 Å
• c: 20.4038 ± 0.0014 Å
• α: 90°
• β: 116.905 ± 0.001°
• γ: 90°
• Cell volume: 10181.7 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No