Information card for entry 4025993

Structure parameters

• Common name: Ferrole complex
• Chemical name: [Tricarbonyl-p-(1,1,1-tricarbonyl-4,5-dialkyl- 2,3-diacetyloxyferracyclopentadiene)Iron]'
• Formula: C26 H16 Fe2 O10
• Calculated formula: C26 H16 Fe2 O10
• SMILES: [O]#C[Fe]123([Fe]456([C]1(c1ccccc1)=[C]6([C]5(OC(=O)C)=[C]24OC(=O)C)c1ccccc1)(C3=O)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Reactive Iron Carbonyl Reagents via Reaction of Metal Alkoxides with Fe(CO)5 or Fe2(CO)9: Synthesis of Cyclobutenediones via Double Carbonylation of Alkynes
• Authors of publication: Mallesh Beesu; Mariappan Periasamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 543 - 549
• a: 16.411 ± 0.003 Å
• b: 18.877 ± 0.004 Å
• c: 8.4637 ± 0.0017 Å
• α: 90°
• β: 96.75 ± 0.03°
• γ: 90°
• Cell volume: 2603.8 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No