Information card for entry 4084250

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,8-SeS-2,7-di-<i>tert</i>-butyl-naph)]
• Formula: C24 H22 Fe2 O6 S Se
• Calculated formula: C24 H22 Fe2 O6 S Se
• Title of publication: [FeFe]-Hydrogenase Synthetic Mimics Based onPeri-Substituted Dichalcogenides
• Authors of publication: Figliola, Carlotta; Male, Louise; Horton, Peter N.; Pitak, Mateusz B.; Coles, Simon J.; Horswell, Sarah L.; Grainger, Richard S.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4449
• a: 7.4178 ± 0.0005 Å
• b: 14.1007 ± 0.001 Å
• c: 24.3025 ± 0.0017 Å
• α: 79.877 ± 0.008°
• β: 87.581 ± 0.009°
• γ: 87.026 ± 0.009°
• Cell volume: 2497.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No