Information card for entry 1517170

Structure parameters

• Formula: C9 H9 Cl3 Fe Ga N O4
• Calculated formula: C9 H9 Cl3 Fe Ga N O4
• SMILES: [Ga]([Fe](C#[O])(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C)(Cl)(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: 7.2763 ± 0.0003 Å
• b: 22.2271 ± 0.0009 Å
• c: 9.6226 ± 0.0004 Å
• α: 90°
• β: 90.532 ± 0.001°
• γ: 90°
• Cell volume: 1556.21 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0227
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No