Information card for entry 4132660

Structure parameters

• Formula: C30 H34 B Cr N3 O5
• Calculated formula: C30 H34 B Cr N3 O5
• SMILES: [Cr](C#[O])(C#[O])([B](N(CC)CC)=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])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: 17.203 ± 0.007 Å
• b: 10.435 ± 0.004 Å
• c: 17.352 ± 0.006 Å
• α: 90°
• β: 110.324 ± 0.019°
• γ: 90°
• Cell volume: 2921 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No