Information card for entry 4345893

Structure parameters

• Formula: C33 H40 Fe6 N2 O16
• Calculated formula: C33 H40 Fe6 N2 O16
• 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: 11.7157 ± 0.0004 Å
• b: 11.7157 ± 0.0004 Å
• c: 16.8663 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2315.03 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 134
• Hermann-Mauguin space group symbol: P 42/n n m
• Hall space group symbol: -P 4ac 2bc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No