Information card for entry 1517168

Structure parameters

• Formula: C5 Cl3 Fe Ga O5
• Calculated formula: C5 Cl3 Fe Ga O5
• SMILES: Cl[Ga](Cl)([Fe](C#[O])(C#[O])(C#[O])(C#[O])C#[O])Cl
• Title of publication: Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs
• Authors of publication: Braunschweig, Holger; Dewhurst, Rian D.; Hupp, Florian; Kaufmann, Christina; Phukan, Ashwini K.; Schneider, Christoph; Ye, Qing
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 4099
• a: 9.0504 ± 0.0017 Å
• b: 10.731 ± 0.002 Å
• c: 11.634 ± 0.004 Å
• α: 90°
• β: 92.431 ± 0.015°
• γ: 90°
• Cell volume: 1128.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0137
• Residual factor for significantly intense reflections: 0.0131
• Weighted residual factors for significantly intense reflections: 0.0273
• Weighted residual factors for all reflections included in the refinement: 0.0275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No