Information card for entry 4345895

Structure parameters

• Formula: C16 Fe5 O15
• Calculated formula: C16 Fe5 O15
• SMILES: [C]1234[Fe]56(C#[O])(C#[O])(C#[O])[Fe]71(C#[O])(C#[O])(C#[O])[Fe]12(C#[O])(C#[O])(C#[O])[Fe]35(C#[O])(C#[O])(C#[O])[Fe]4671(C#[O])(C#[O])C#[O]
• Title of publication: Structures, Interconversions, and Spectroscopy of Iron Carbonyl Clusters with an Interstitial Carbide: Localized Metal Center Reduction by Overall Cluster Oxidation.
• Authors of publication: Kuppuswamy, Subramaniam; Wofford, Joshua D.; Joseph, Chris; Xie, Zhu-Lin; Ali, Azim K.; Lynch, Vincent M.; Lindahl, Paul A.; Rose, Michael J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5998 - 6012
• a: 16.599 ± 0.004 Å
• b: 8.89 ± 0.0019 Å
• c: 29.696 ± 0.007 Å
• α: 90°
• β: 105.337 ± 0.008°
• γ: 90°
• Cell volume: 4226 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No