Information card for entry 7015605

Structure parameters

• Formula: C164 H136 Cu4 Fe8 O26 P10
• Calculated formula: C164 H136 Cu4 Fe8 O26 P10
• SMILES: [C]1234[Cu]567(C(=O)[Fe]836(C#[O])([Fe]315(C#[O])(C#[O])(C#[O])[Fe]28(C#[O])(C#[O])(C#[O])[Fe]473(C#[O])(C#[O])C#[O])C#[O])[P](CC[P]([Cu]1234[C]567[Fe]892(C#[O])(C#[O])(C#[O])[Fe]5(C#[O])(C#[O])(C#[O])([Fe]368(C#[O])(C1=O)C#[O])[Fe]479(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P]1([Cu]2([P](c3ccccc3)(c3ccccc3)CC1)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1COCC1.[P]1([Cu]2([P](c3ccccc3)(c3ccccc3)CC1)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
• Title of publication: Structural variations, electrochemical properties and computational studies on monomeric and dimeric Fe-Cu carbide clusters, forming copper-based staple arrays.
• Authors of publication: Pergola, Roberto Della; Bruschi, Maurizio; Sironi, Annalisa; Manassero, Mario; Manassero, Carlo; Strumolo, Donatella; Fedi, Serena; Zanello, Piero
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 20
• Pages of publication: 5464 - 5475
• a: 12.2567 ± 0.0007 Å
• b: 17.5161 ± 0.001 Å
• c: 19.6579 ± 0.0011 Å
• α: 97.503 ± 0.001°
• β: 106.886 ± 0.002°
• γ: 99.215 ± 0.001°
• Cell volume: 3915.6 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No