Information card for entry 4084251

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,10-S~2~-phenan)]
• Formula: C20 H8 Fe2 O6 S2
• Calculated formula: C20 H8 Fe2 O6 S2
• SMILES: c12cc3c(c4cccc(c14)[S]1[Fe]4(C#[O])(C#[O])(C#[O])[S]2[Fe]14(C#[O])(C#[O])C#[O])cccc3
• 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: 7.718 ± 0.003 Å
• b: 18.033 ± 0.008 Å
• c: 28.234 ± 0.012 Å
• α: 90°
• β: 97.057 ± 0.007°
• γ: 90°
• Cell volume: 3900 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1202
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No