Information card for entry 1517173

Structure parameters

• Formula: C13 H18 Cl3 Fe Ga N2 O3
• Calculated formula: C13 H18 Cl3 Fe Ga N2 O3
• SMILES: [Ga]([Fe](C#[O])(C#[N]C(C)(C)C)(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: 11.826 ± 0.0008 Å
• b: 18.0027 ± 0.0012 Å
• c: 9.6374 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2051.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0473
• 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