Information card for entry 1517169

Structure parameters

• Formula: C7 H9 Cl3 Fe Ga O4 P
• Calculated formula: C7 H9 Cl3 Fe Ga O4 P
• SMILES: [Ga](Cl)([Fe]([P](C)(C)C)(C#[O])(C#[O])(C#[O])C#[O])(Cl)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: 12.3102 ± 0.0005 Å
• b: 8.7578 ± 0.0004 Å
• c: 13.2384 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427.24 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0137
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections included in the refinement: 0.0308
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No