Information card for entry 4345894

Structure parameters

• Formula: C65 H40 Fe6 O16 P2
• Calculated formula: C65 H40 Fe6 O16 P2
• SMILES: [C]12345[Fe]6789(C#[O])(C#[O])C(=O)[Fe]%10%11%1259(C(=O)[Fe]592%11(C#[O])(C#[O])[Fe]216%10(C#[O])(C#[O])C(=O)[Fe]14892(C(=O)[Fe]37%1251(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.0889 ± 0.0016 Å
• b: 14.517 ± 0.002 Å
• c: 18.902 ± 0.003 Å
• α: 90°
• β: 101.209 ± 0.004°
• γ: 90°
• Cell volume: 2984.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No