Information card for entry 1565277

Structure parameters

• Formula: C20 H14 Fe2 O6 S2
• Calculated formula: C20 H14 Fe2 O6 S2
• SMILES: [Fe]12([Fe]([S]1c1ccc(cc1)C)([S]2c1ccc(cc1)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Mono- and dinuclear mimics of the [FeFe] hydrogenase enzyme featuring bis(monothiolato) and 1,3,5-triaza-7-phosphaadamantane ligands
• Authors of publication: Agarwal, Tashika; Kaur-Ghumaan, Sandeep
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 504
• Pages of publication: 119442
• a: 12.3222 ± 0.0004 Å
• b: 13.9057 ± 0.0006 Å
• c: 14.1617 ± 0.0005 Å
• α: 105.228 ± 0.004°
• β: 103.008 ± 0.003°
• γ: 100.239 ± 0.003°
• Cell volume: 2207.7 ± 0.16 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: 0.0805
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No