Information card for entry 4334744

Structure parameters

• Formula: C7 H4 Fe O6
• Calculated formula: C7 H4 Fe O6
• SMILES: [Fe]1(C#[O])([CH](C(=O)O)=[CH2]1)(C#[O])(C#[O])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: 8.11 ± 0.003 Å
• b: 10.806 ± 0.003 Å
• c: 10.163 ± 0.003 Å
• α: 90°
• β: 98.883 ± 0.002°
• γ: 90°
• Cell volume: 880 ± 0.5 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: 0.0488
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No