Information card for entry 2239646

Structure parameters

• Chemical name: [μ-(2,6,7-η:3,4,5-η)-Cycloocta-2,4,6-trienone]bis(tricarbonyldiiron)(<i>Fe</i>—<i>Fe</i>)
• Formula: C14 H8 Fe2 O7
• Calculated formula: C14 H8 Fe2 O7
• SMILES: C1(=O)[CH]2=[CH]3[CH]4=[CH]5[CH]6=[CH](C1)[Fe]26(C#[O])(C#[O])(C#[O])[Fe]345(C#[O])(C#[O])C#[O]
• Title of publication: A cyclooctatrienone complex of diiron hexacarbonyl
• Authors of publication: Corfield, Peter W. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: m254
• a: 7.729 ± 0.008 Å
• b: 8.258 ± 0.008 Å
• c: 11.927 ± 0.011 Å
• α: 89.172 ± 0.016°
• β: 83.82 ± 0.03°
• γ: 74.54 ± 0.02°
• Cell volume: 729.4 ± 1.2 ų
• Cell temperature: 296 ± 3 K
• Ambient diffraction temperature: 296 ± 3 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes