Information card for entry 7020143

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)C)[CH]1=[CH]2CC([CH]3=4)(C)C
• 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: 6.126 ± 0.0004 Å
• b: 7.5018 ± 0.0005 Å
• c: 15.0179 ± 0.001 Å
• α: 77.693 ± 0.004°
• β: 89.267 ± 0.003°
• γ: 78.463 ± 0.003°
• Cell volume: 660.36 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No