Information card for entry 4072878

Structure parameters

• Formula: C20 H12 Fe2 O8 S2
• Calculated formula: C20 H12 Fe2 O8 S2
• SMILES: [C@@]1([C@](c2ccccc2)(O)[S]2[Fe]3(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]13)(c1ccccc1)O.[C@]1([C@@](c2ccccc2)(O)[S]2[Fe]3(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])[S]13)(c1ccccc1)O
• 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: 6.2738 ± 0.0014 Å
• b: 21.591 ± 0.005 Å
• c: 16.124 ± 0.004 Å
• α: 90°
• β: 100.483 ± 0.005°
• γ: 90°
• Cell volume: 2147.7 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.2765
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No