Information card for entry 4072971

Structure parameters

• Formula: C25 H24 Fe4 N4 O10 S4
• Calculated formula: C25 H24 Fe4 N4 O10 S4
• SMILES: C(#[O])[Fe]12(C#[O])(=C3N(C=CN3C)CN3C(N(C=C3)C)=[Fe]34(C#[O])(C#[O])[S]5CCC[S]3[Fe]45(C#[O])(C#[O])C#[O])[S]3CCC[S]1[Fe]23(C#[O])(C#[O])C#[O]
• Title of publication: N-Heterocyclic Carbene Ligands in Nonsymmetric Diiron Models of Hydrogenase Active Sites
• Authors of publication: Morvan, Didier; Capon, Jean-François; Gloaguen, Frédéric; Le Goff, Alan; Marchivie, Mathieu; Michaud, François; Schollhammer, Philippe; Talarmin, Jean; Yaouanc, Jean-Jacques; Pichon, Roger; Kervarec, Nelly
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 2042
• a: 12.5655 ± 0.0007 Å
• b: 16.9556 ± 0.001 Å
• c: 15.7778 ± 0.0009 Å
• α: 90°
• β: 92.214 ± 0.005°
• γ: 90°
• Cell volume: 3359 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0582
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No