Information card for entry 7059791

Structure parameters

• Formula: C17 H26 Fe N2 Ni O5 S2
• Calculated formula: C17 H26 Fe N2 Ni O5 S2
• SMILES: [Ni]123[S]([Fe](C#[O])(C#[O])(C#[O])C#[O])C(C)(C)C[N]42CCC[N]3(CC4)CC(S1=O)(C)C
• Title of publication: Two heterodinuclear NiFe-based sulfenate complexes mimicking an S-oxygenated intermediate of an O2-tolerant [NiFe]-H2ase: synthesis, structures, and reactivity
• Authors of publication: Song, Li-Cheng; Chen, Wei; Feng, Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14015 - 14023
• a: 14.9746 ± 0.0003 Å
• b: 14.4363 ± 0.0002 Å
• c: 26.1448 ± 0.0004 Å
• α: 90°
• β: 96.359 ± 0.002°
• γ: 90°
• Cell volume: 5617.15 ± 0.16 ų
• Cell temperature: 117 ± 20 K
• Ambient diffraction temperature: 117 ± 20 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No