Information card for entry 4084245

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,8-S~2~-2,7-dimethoxy-naph)]
• Formula: C18 H10 Fe2 O8 S2
• Calculated formula: C18 H10 Fe2 O8 S2
• SMILES: c12c(ccc3ccc(c(c13)[S]1[Fe]3(C#[O])(C#[O])(C#[O])[S]2[Fe]13(C#[O])(C#[O])C#[O])OC)OC
• 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: 7.865 ± 0.008 Å
• b: 16.99 ± 0.018 Å
• c: 15.781 ± 0.019 Å
• α: 90°
• β: 103.38 ± 0.03°
• γ: 90°
• Cell volume: 2052 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2107
• Residual factor for significantly intense reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.3212
• Weighted residual factors for all reflections included in the refinement: 0.3706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No