Information card for entry 4132659

Structure parameters

• Formula: C29 H34 B Fe N3 O4
• Calculated formula: C29 H34 B Fe N3 O4
• SMILES: [Fe](C#[O])(C#[O])(C#[O])([B](N(CC)CC)=C1N(c2c(cc(C)cc2C)C)C=CN1c1c(C)cc(C)cc1C)C#[O]
• Title of publication: Complexation and Release of N-Heterocyclic Carbene-Aminoborylene Ligands from Group VI and VIII Metals.
• Authors of publication: Pranckevicius, Conor; Jimenéz-Halla, J Oscar C; Kirsch, Marius; Krummenacher, Ivo; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 33
• Pages of publication: 10524 - 10529
• a: 10.258 ± 0.004 Å
• b: 10.444 ± 0.004 Å
• c: 13.218 ± 0.006 Å
• α: 84.484 ± 0.014°
• β: 81.981 ± 0.018°
• γ: 81.287 ± 0.013°
• Cell volume: 1382 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No