Information card for entry 1517166

Structure parameters

• Formula: C13 H16 Fe N4 O3
• Calculated formula: C13 H16 Fe N4 O3
• SMILES: [Fe](C#[O])(C#[O])(C#[O])(=C1N(C=CN1C)C)=C1N(C=CN1C)C
• 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: 7.9922 ± 0.0006 Å
• b: 7.9922 ± 0.0006 Å
• c: 23.1283 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.33 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No