Information card for entry 4072879

Structure parameters

• Formula: C8 H6 Fe2 O8 S2
• Calculated formula: C8 H6 Fe2 O8 S2
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S](CO)[Fe]2(C#[O])(C#[O])(C#[O])[S]1CO
• Title of publication: Studies on the Condensation Pathway to and Properties of Diiron Azadithiolate Carbonyls.
• Authors of publication: Stanley, Jane L.; Rauchfuss, Thomas B.; Wilson, Scott R.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1907 - 1911
• a: 8.828 ± 0.003 Å
• b: 12.874 ± 0.005 Å
• c: 13.045 ± 0.005 Å
• α: 97.935 ± 0.006°
• β: 101.023 ± 0.006°
• γ: 94.432 ± 0.006°
• Cell volume: 1433.1 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1672
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.63
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No