Information card for entry 4064740

Structure parameters

• Chemical name: η^2^-(1-Ferrocenyl-3-pyridin-2-yl-propenone)-tetracarbonyl-iron(0)
• Formula: C22 H15 Fe2 N O5
• Calculated formula: C22 H15 Fe2 N O5
• SMILES: [Fe]1([CH](C(=O)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)=[CH]1c1ncccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Iron(0) Promotes Aza Cyclization of an Elusive Ferrocenylketene
• Authors of publication: Ortega-Alfaro, M. Carmen; Rosas-Sánchez, Alfredo; Zarate-Picazo, Bertha E.; López-Cortés, José G.; Cortés-Guzmán, Fernando; Toscano, Ruben A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 4830
• a: 12.8797 ± 0.0006 Å
• b: 12.0899 ± 0.0006 Å
• c: 13.3961 ± 0.0007 Å
• α: 90°
• β: 106.732 ± 0.001°
• γ: 90°
• Cell volume: 1997.65 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0955
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No