Information card for entry 4301090

Structure parameters

• Formula: C34 H33 Fe2 N O4 P2 S2
• Calculated formula: C34 H33 Fe2 N O4 P2 S2
• SMILES: C(#[O])[Fe]123([S]4CCC[S]1[Fe]34(C#[O])(C#[O])C#[O])[P](CN(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Influence of a Pendant Amine in the Second Coordination Sphere on Proton Transfer at a Dissymmetrically Disubstituted Diiron System Related to the [2Fe]H Subsite of [FeFe]H2ase
• Authors of publication: Salah Ezzaher; Jean-François Capon; Frédéric Gloaguen; François Y. Pétillon; Philippe Schollhammer; Jean Talarmin; Nelly Kervarec
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2 - 4
• a: 11.142 ± 0.004 Å
• b: 11.212 ± 0.003 Å
• c: 16.449 ± 0.003 Å
• α: 80.16 ± 0.02°
• β: 74.89 ± 0.02°
• γ: 60.26 ± 0.03°
• Cell volume: 1720.4 ± 1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No