Information card for entry 4072972

Structure parameters

• Formula: C16 H18 Fe2 N4 O4 S2
• Calculated formula: C16 H18 Fe2 N4 O4 S2
• SMILES: C(#[O])[Fe]123(=C4N(C=CN4C)CN4C=1N(C=C4)C)[S]1CCC[S]2[Fe]31(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: 12.5398 ± 0.0007 Å
• b: 10.9309 ± 0.0007 Å
• c: 14.5834 ± 0.0006 Å
• α: 90°
• β: 91.601 ± 0.005°
• γ: 90°
• Cell volume: 1998.19 ± 0.19 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: 0.0594
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No