Information card for entry 7059790

Structure parameters

• Formula: C26 H52 B2 F8 N4 Ni3 S4
• Calculated formula: C26 H52 B2 F8 N4 Ni3 S4
• 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: 6.422 ± 0.0013 Å
• b: 27.134 ± 0.005 Å
• c: 10.32 ± 0.002 Å
• α: 90°
• β: 97.03 ± 0.03°
• γ: 90°
• Cell volume: 1784.8 ± 0.6 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 7
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No