Information card for entry 7020142

Structure parameters

• Formula: C14 H16 Fe O5
• Calculated formula: C14 H16 Fe O5
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[C]4(OC(=O)C(C)(C)C)=[CH]1[CH]2=[CH]3CC4
• Title of publication: Acyloxybutadiene tricarbonyl iron complexes as enzyme-triggered CO-releasing molecules (ET-CORMs): a structure-activity relationship study.
• Authors of publication: Romanski, Steffen; Kraus, Birgit; Guttentag, Miguel; Schlundt, Waldemar; Rücker, Hannelore; Adler, Andreas; Neudörfl, Jörg-Martin; Alberto, Roger; Amslinger, Sabine; Schmalz, Hans-Günther
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 45
• Pages of publication: 13862 - 13875
• a: 12.4124 ± 0.0004 Å
• b: 6.4417 ± 0.0002 Å
• c: 18.6015 ± 0.0007 Å
• α: 90°
• β: 104.644 ± 0.002°
• γ: 90°
• Cell volume: 1439 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No