Information card for entry 4084253

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,8-Se~2~-2,7-dimethoxy-naph)]
• Formula: C18 H10 Fe2 O8 Se2
• Calculated formula: C18 H10 Fe2 O8 Se2
• SMILES: c12c(ccc3ccc(c(c13)[Se]1[Fe]3(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])[Se]23)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: 8.155 ± 0.014 Å
• b: 11.71 ± 0.02 Å
• c: 12.2 ± 0.02 Å
• α: 100.62 ± 0.16°
• β: 101.14 ± 0.12°
• γ: 108.74 ± 0.12°
• Cell volume: 1044 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2346
• Residual factor for significantly intense reflections: 0.196
• Weighted residual factors for significantly intense reflections: 0.5327
• Weighted residual factors for all reflections included in the refinement: 0.5476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No