Information card for entry 4334747

Structure parameters

• Formula: C8 H6 Fe O6
• Calculated formula: C8 H6 Fe O6
• SMILES: [Fe]1(C#[O])(C#[O])(C#[O])([CH2]=[CH]1C(=O)OC)C#[O]
• Title of publication: Acrylic Acid Derivatives of Group 8 Metal Carbonyls: A Structural and Kinetic Study
• Authors of publication: Bo Li; Samuel J. Kyran; Andrew D. Yeung; Ashfaq A. Bengali; Donald J. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5438 - 5447
• a: 6.3621 ± 0.0015 Å
• b: 5.9271 ± 0.0014 Å
• c: 26.265 ± 0.006 Å
• α: 90°
• β: 94.268 ± 0.003°
• γ: 90°
• Cell volume: 987.7 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No