Information card for entry 2227821

Structure parameters

• Chemical name: (η^4^-<i>s-cis</i>-1,3-butadiene)tricarbonyliron(0)
• Formula: C7 H6 Fe O3
• Calculated formula: C7 H6 Fe O3
• SMILES: [CH]12=[CH2][Fe]31([CH]2=[CH2]3)(C#[O])(C#[O])C#[O]
• Title of publication: Redetermination of (η^4^-<i>s-cis</i>-1,3-butadiene)tricarbonyliron(0)
• Authors of publication: Reiss, Guido J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1369
• a: 11.4323 ± 0.0006 Å
• b: 10.9146 ± 0.0006 Å
• c: 6.1664 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 769.44 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0157
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes