Information card for entry 1556672

Structure parameters

• Formula: C16 H15 Fe2 N O5 S3
• Calculated formula: C16 H15 Fe2 N O5 S3
• SMILES: [Fe]12([Fe]34([S]1CC(C[S]23)(C[S]4c1ccc(cc1)N)C)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Electronic Communication between Dithiolato-Bridged Diiron Carbonyl and S-Bridged Redox-Active Centres
• Authors of publication: Tard, C.; Borg, S.J.; Fairhurst, S.A.; Pickett, C.J.; Best, S.P.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 37
• a: 8.797 ± 0.003 Å
• b: 12.528 ± 0.004 Å
• c: 18.181 ± 0.004 Å
• α: 90 ± 0°
• β: 94.3 ± 0.02°
• γ: 90 ± 0°
• Cell volume: 1998.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No