Information card for entry 2006953

Structure parameters

• Formula: C24 H18 Fe2 O4
• Calculated formula: C24 H18 Fe2 O4
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([c]124)([c]23CC[C]1(=Cc2ccccc2)C24O[Fe]12(C#[O])(C#[O])C#[O])([cH]12)([cH]13)([cH]21)([cH]12)[cH]23
• Title of publication: (3a<i>S</i>,4<i>S</i>)-(+)-[μ-1(<i>O</i>,4,5,α-η):2(1,2,3,3a,7a-η)-5-benzylidene-6,7-dihydro-4(5<i>H</i>)-indenone]tricarbonyl-1κ^3^<i>C</i>-[2(η^5^)-cyclopentadienyl]diiron
• Authors of publication: Kempmann, Christoph; Grosser, Rolf; Schürmann, Markus; Preut, Hans; Eilbracht, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 1
• Pages of publication: IUC9700033
• a: 7.453 ± 0.001 Å
• b: 13.789 ± 0.001 Å
• c: 20.497 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.0675
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes