Information card for entry 7112646

Structure parameters

• Common name: {[k3-(1-pz)2HB(N=CHCH3)]Ru(cymene)}+, TfO-
• Formula: C19 H25 B F3 N5 O3 Ru S
• Calculated formula: C19 H25 B F3 N5 O3 Ru S
• Title of publication: A dual site catalyst for mild, selective nitrile reduction
• Authors of publication: Zhiyao Lu; Travis J. Williams
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5391
• a: 13.1714 ± 0.0007 Å
• b: 13.8135 ± 0.0007 Å
• c: 25.8235 ± 0.0013 Å
• α: 90°
• β: 95.322 ± 0.001°
• γ: 90°
• Cell volume: 4678.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No