Information card for entry 4083238

Structure parameters

• Formula: C11 H13 Fe O7 P
• Calculated formula: C11 H13 Fe O7 P
• SMILES: [Fe]123([C]4(OP(=O)(OC)OC)=[CH]1[CH]2=[CH]3CC4)(C#[O])(C#[O])C#[O]
• Title of publication: Iron Dienylphosphate Tricarbonyl Complexes as Water-Soluble Enzyme-Triggered CO-Releasing Molecules (ET-CORMs)
• Authors of publication: Romanski, Steffen; Rücker, Hannelore; Stamellou, Eleni; Guttentag, Miguel; Neudörfl, Jörg-Martin; Alberto, Roger; Amslinger, Sabine; Yard, Benito; Schmalz, Hans-Günther
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5800
• a: 6.6462 ± 0.0018 Å
• b: 7.192 ± 0.003 Å
• c: 15.591 ± 0.006 Å
• α: 77.381 ± 0.01°
• β: 89.5 ± 0.02°
• γ: 73.77 ± 0.02°
• Cell volume: 697.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No