Information card for entry 4080911

Structure parameters

• Formula: C13 H14 Fe O5
• Calculated formula: C13 H14 Fe O5
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[C]4(OC(=O)CCC)=[CH]1[CH]2=[CH]3CC4
• Title of publication: Synthesis and Performance of Acyloxy-diene-Fe(CO)3Complexes with Variable Chain Lengths as Enzyme-Triggered Carbon Monoxide-Releasing Molecules
• Authors of publication: Botov, Svetlana; Stamellou, Eleni; Romanski, Steffen; Guttentag, Miguel; Alberto, Roger; Neudörfl, Jörg-Martin; Yard, Benito; Schmalz, Hans-Günther
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3587
• a: 6.4655 ± 0.0004 Å
• b: 19.8772 ± 0.0012 Å
• c: 10.4965 ± 0.0006 Å
• α: 90°
• β: 102.694 ± 0.003°
• γ: 90°
• Cell volume: 1316 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No