Information card for entry 4083240

Structure parameters

• Formula: C23 H21 Fe O7 P
• Calculated formula: C23 H21 Fe O7 P
• SMILES: [Fe]123([C]4(OP(=O)(OCc5ccccc5)OCc5ccccc5)[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: 6.015 ± 0.0004 Å
• b: 11.6531 ± 0.001 Å
• c: 15.98 ± 0.001 Å
• α: 92.141 ± 0.004°
• β: 91.224 ± 0.005°
• γ: 103.674 ± 0.0005°
• Cell volume: 1087.06 ± 0.14 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: 0.079
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No