Information card for entry 4023693

Structure parameters

• Formula: C20 H18 Fe O9
• Calculated formula: C20 H18 Fe O9
• SMILES: [Fe]123(C[CH]1=[CH]2[C@@H](c1cc(c(cc1)C(=O)OC)C(=O)OC)[C@@H]3C(=O)OC)(C#[O])(C#[O])C#[O].[Fe]123(C[CH]1=[CH]2[C@H](c1cc(c(cc1)C(=O)OC)C(=O)OC)[C@H]3C(=O)OC)(C#[O])(C#[O])C#[O]
• Title of publication: Reactivity of (2-Alkenyl-3-pentene-1,5-diyl)iron Complexes: Preparation of Functionalized Vinylcyclopropanes and Cycloheptadienes
• Authors of publication: Rajesh K. Pandey; Lizhu Wang; Nathaniel J. Wallock; Sergey Lindeman; William A. Donaldson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7236 - 7245
• a: 7.9471 ± 0.0007 Å
• b: 10.6535 ± 0.001 Å
• c: 12.4175 ± 0.0011 Å
• α: 94.937 ± 0.004°
• β: 98.119 ± 0.004°
• γ: 102.276 ± 0.004°
• Cell volume: 1009.64 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0596
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No