Information card for entry 7115076

Structure parameters

• Formula: C17 H16 Fe2 O5 S3
• Calculated formula: C17 H16 Fe2 O5 S3
• SMILES: [Fe]12([Fe]34([S]1CC(C)(C[S]23)C[S]4Cc1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: {2Fe3S} clusters related to the di-iron sub-site of the H-centre of all-iron hydrogenases
• Authors of publication: Razavet, Mathieu; Davies, Sian C.; Hughes, David L.; Pickett, Christopher J.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 847
• a: 9.8755 ± 0.0011 Å
• b: 11.3853 ± 0.0013 Å
• c: 10.3912 ± 0.0013 Å
• α: 110.555 ± 0.01°
• β: 92.983 ± 0.009°
• γ: 104.374 ± 0.009°
• Cell volume: 1047.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.0902
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No