Information card for entry 4084246

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,8-Se~2~-naph)]
• Formula: C16 H6 Fe2 O6 Se2
• Calculated formula: C16 H6 Fe2 O6 Se2
• SMILES: c12cccc3cccc(c13)[Se]1[Fe]3(C#[O])(C#[O])(C#[O])[Fe]1(C#[O])(C#[O])(C#[O])[Se]23
• 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: 7.5339 ± 0.0004 Å
• b: 10.2894 ± 0.0006 Å
• c: 11.7529 ± 0.0006 Å
• α: 99.559 ± 0.004°
• β: 101.362 ± 0.004°
• γ: 92.799 ± 0.004°
• Cell volume: 877.68 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0387
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No