Information card for entry 4345892

Structure parameters

• Formula: C29 H32 Fe6 N2 O17
• Calculated formula: C29 H32 Fe6 N2 O17
• SMILES: [C]12345[Fe]6789(C#[O])(C#[O])C(=O)[Fe]%10%1159(C#[O])(C#[O])[Fe]5916(C#[O])(C#[O])C(=O)[Fe]1489(C#[O])(C#[O])[Fe]2%105(C#[O])(C#[O])(C#[O])[Fe]37%111(C#[O])(C#[O])C#[O].C[N+](C)(C)C.C[N+](C)(C)C.C1CCCO1
• 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: 11.4065 ± 0.0003 Å
• b: 15.6419 ± 0.0005 Å
• c: 21.1122 ± 0.0007 Å
• α: 90°
• β: 91.21 ± 0.004°
• γ: 90°
• Cell volume: 3766 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No