Information card for entry 2008111

Structure parameters

• Chemical name: Tricarbonyl(2,3,6,7-η)-(2,3-diylidenfurane)-iron(0)
• Formula: C9 H6 Fe O4
• Calculated formula: C9 H6 Fe O4
• SMILES: [Fe]123([C]4(OC=C[C]14=[CH2]2)=[CH2]3)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonyl[(2,3,6,7-η)-2,3-dimethylene-2,3-dihydrofuran]iron(0) at 120K
• Authors of publication: Boese, Roland; Roth, Wolfgang R.; Bläser, Dieter; Latz, Rüdiger; Bäumen, Anja
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: IUC9800082
• a: 12.2502 ± 0.0016 Å
• b: 6.5155 ± 0.0011 Å
• c: 12.415 ± 0.002 Å
• α: 90°
• β: 108.866 ± 0.011°
• γ: 90°
• Cell volume: 937.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No