Information card for entry 1565278

Structure parameters

• Formula: C25 H26 Fe2 N3 O5 P S2
• Calculated formula: C25 H26 Fe2 N3 O5 P S2
• SMILES: [Fe]12([Fe]([S]1c1ccc(cc1)C)([S]2c1ccc(cc1)C)(C#[O])(C#[O])C#[O])([P]12CN3CN(C1)CN(C3)C2)(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: 10.3487 ± 0.0008 Å
• b: 20.8705 ± 0.0011 Å
• c: 12.8039 ± 0.0007 Å
• α: 90°
• β: 94.273 ± 0.006°
• γ: 90°
• Cell volume: 2757.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1725
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No