Information card for entry 4070706

Structure parameters

• Formula: C10 H9 Fe2 N O6 S2
• Calculated formula: C10 H9 Fe2 N O6 S2
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])(C#[O])[S]1C(C)NC(C)[S]23)#[O]
• Title of publication: Desymmetrized Diiron Azadithiolato Carbonyls: A Step Toward Modeling the Iron-Only Hydrogenases.
• Authors of publication: Stanley, Jane L.; Heiden, Zachariah M.; Rauchfuss, Thomas B.; Wilson, Scott R.; De Gioia, Luca; Zampella, Guiseppe
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 1
• Pages of publication: 119 - 125
• a: 9.964 ± 0.0013 Å
• b: 12.0864 ± 0.0016 Å
• c: 13.0405 ± 0.0017 Å
• α: 90°
• β: 105.405 ± 0.002°
• γ: 90°
• Cell volume: 1514 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No