Information card for entry 4132661

Structure parameters

• Formula: C63 H76 B Cu F3 Fe N5 O7 S
• Calculated formula: C63 H76 B Cu F3 Fe N5 O7 S
• SMILES: [Cu]1([Fe](C#[O])(C#[O])(C1=O)(C#[O])[B](N(CC)CC)=C1N(c2c(C)cc(cc2C)C)C=CN1c1c(C)cc(C)cc1C)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.S(=O)(=O)([O-])C(F)(F)F.c1ccccc1
• 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: 19.2348 ± 0.0013 Å
• b: 11.0028 ± 0.0007 Å
• c: 29.4015 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6222.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No