Information card for entry 4084248

Structure parameters

• Chemical name: [{Fe(CO)~3~}~2~(μ~2~-1,8-Se~2~-2,7-dimethoxy-naph)]. dichloromethane.
• Formula: C19 H12 Cl2 Fe2 O8 Se2
• Calculated formula: C19 H12 Cl2 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.C(Cl)Cl
• 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: 7.9081 ± 0.0005 Å
• b: 12.2704 ± 0.0011 Å
• c: 12.3025 ± 0.0007 Å
• α: 93.216 ± 0.006°
• β: 99.886 ± 0.005°
• γ: 97.232 ± 0.006°
• Cell volume: 1163 ± 0.15 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No