Information card for entry 1517172

Structure parameters

• Formula: C14 H18 Cl5 Fe Ga N4 O3
• Calculated formula: C14 H18 Cl5 Fe Ga N4 O3
• SMILES: [Ga](Cl)([Fe](C#[O])(C#[O])(=C1N(C=CN1C)C)(=C1N(C=CN1C)C)C#[O])(Cl)Cl.ClCCl
• 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: 8.6242 ± 0.0005 Å
• b: 14.4623 ± 0.0008 Å
• c: 17.4482 ± 0.001 Å
• α: 90°
• β: 98.852 ± 0.002°
• γ: 90°
• Cell volume: 2150.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No