Information card for entry 4083241

Structure parameters

• Formula: C13 H19 Fe N2 O5 P
• Calculated formula: C13 H19 Fe N2 O5 P
• SMILES: [Fe]123([C]4(OP(=O)(N(C)C)N(C)C)[CH]1=[CH]2CC[CH]3=4)(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: 6.2236 ± 0.0002 Å
• b: 27.465 ± 0.002 Å
• c: 10.2669 ± 0.0005 Å
• α: 90°
• β: 114.728 ± 0.003°
• γ: 90°
• Cell volume: 1594.01 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No