Information card for entry 4334743

Structure parameters

• Formula: C12 H15 Fe N O6
• Calculated formula: C12 H15 Fe N O6
• SMILES: C1CC[NH2+]CC1.[Fe]1(C#[O])(C#[O])(C#[O])(C#[O])[CH2]=[CH]1C(=O)[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: 6.95 ± 0.003 Å
• b: 7.907 ± 0.004 Å
• c: 13.35 ± 0.007 Å
• α: 90.16 ± 0.005°
• β: 92.947 ± 0.005°
• γ: 92.921 ± 0.006°
• Cell volume: 731.7 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No