Information card for entry 7000603

Structure parameters

• Formula: C124 H96 Cu8 Fe16 N8 O56
• Calculated formula: C124 H96 Cu8 Fe16 N8 O56
• SMILES: C(#[O])[Fe]1234(C#[O])(C#[O])[Cu]56789C(=O)[Fe]%10%11%128(C#[O])(C#[O])[Cu]816([n]1ccc(cc1)c1cc[n](cc1)[Cu]16%13%14%15C(=O)[Fe]%16%17%18%14(C#[O])(C#[O])[Cu]%14%191([n]1ccc(c%20cc[n](cc%20)[Cu]%20%21%22%23%24C(=O)[Fe]%25%26%27%23(C#[O])(C#[O])[Cu]%23%28%20([n]%20ccc(cc%20)c%20cc[n](cc%20)[Cu]%20%29%30%31%32C(=O)[Fe]%33%34%35%31(C#[O])(C#[O])[Cu]%31%36%20([n]%20ccc(c%37cc[n]5cc%37)cc%20)[Fe]5%20%29(C#[O])(C#[O])(C#[O])[Fe]%29%30%33(C#[O])(C#[O])(C#[O])[Fe]%34%315(C#[O])(C#[O])(C#[O])[C]%32%35%36%20%29)[Fe]5%20%21(C#[O])(C#[O])(C#[O])[Fe]%21%22%25(C#[O])(C#[O])(C#[O])[Fe]%26%235(C#[O])(C#[O])(C#[O])[C]%24%27%28%20%21)cc1)[Fe]156(C#[O])(C#[O])(C#[O])[Fe]6%13%16(C#[O])(C#[O])(C#[O])[Fe]%17%141(C#[O])(C#[O])(C#[O])[C]%15%18%1956)[Fe]13%11(C#[O])(C#[O])(C#[O])[Fe]27%10(C#[O])(C#[O])(C#[O])[C]49%1281.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Copolymerization of Fe4Cu2C(CO)12 moieties with bidentate N-ligands: synthesis and crystal structure of the [Fe4Cu2(μ6-C)(CO)12(μ-bipy)]4·8THF square tetramer and the infinite [Fe4Cu2(μ6-C)(CO)12(μ-L‒L)]∞zigzag chains
• Authors of publication: Femoni, Cristina; Della Pergola, Roberto; Iapalucci, Maria Carmela; Kaswalder, Francesco; Riccò, Mauro; Zacchini, Stefano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1509 - 1511
• a: 22.5782 ± 0.0006 Å
• b: 22.5782 ± 0.0006 Å
• c: 29.4126 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14993.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No