Information card for entry 4084247

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,8-Se~2~-2,7-di-<i>tert</i>-butyl-naph)]
• Formula: C24 H22 Fe2 O6 Se2
• Calculated formula: C24 H22 Fe2 O6 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)C(C)(C)C)C(C)(C)C
• 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: 7.4151 ± 0.0005 Å
• b: 17.8152 ± 0.0013 Å
• c: 18.9707 ± 0.0013 Å
• α: 90°
• β: 90.795 ± 0.012°
• γ: 90°
• Cell volume: 2505.8 ± 0.3 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: 0.0876
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No