Information card for entry 1517175

Structure parameters

• Formula: C9 H18 Br3 Fe Ga O3 P2
• Calculated formula: C9 H18 Br3 Fe Ga O3 P2
• SMILES: [Fe]([Ga](Br)(Br)Br)([P](C)(C)C)([P](C)(C)C)(C#[O])(C#[O])C#[O]
• 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: 17.8212 ± 0.0017 Å
• b: 16.529 ± 0.0017 Å
• c: 26.155 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7704.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No