Information card for entry 4319032

Structure parameters

• Formula: C11 H16 Fe2 N O4 P S2
• Calculated formula: C11 H16 Fe2 N O4 P S2
• SMILES: [Fe]123([Fe]4([S]1CCC[S]24)(C#N)(C#[O])(C#[O])[H]3)(C#[O])(C#[O])[P](C)(C)C
• Title of publication: Bimetallic Carbonyl Thiolates as Functional Models for Fe-Only Hydrogenases
• Authors of publication: Frédéric Gloaguen; Joshua D. Lawrence; Thomas B. Rauchfuss; Marc Bénard; Marie-Madeleine Rohmer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6573 - 6582
• a: 14.126 ± 0.006 Å
• b: 9.143 ± 0.004 Å
• c: 13.749 ± 0.006 Å
• α: 90°
• β: 105.027 ± 0.007°
• γ: 90°
• Cell volume: 1715 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No