Information card for entry 1565573

Structure parameters

• Chemical name: [Di(carbonyl)-hydridotris(3,5-dimethylpyrazolyl)borato-η1-ketenyl-tungsten(II)]
• Formula: C19 H23 B N6 O3 W
• Calculated formula: C19 H23 B N6 O3 W
• SMILES: [W]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(C=C=O)(C#[O])C#[O]
• Title of publication: Migratory insertion of isocyanide into a ketenyl-tungsten bond as key step in cyclization reactions.
• Authors of publication: Timmermann, Christopher; Thiem, Paula; Wanitschke, Dominik; Hüttenschmidt, Mareike; Romischke, Johanna; Villinger, Alexander; Seidel, Wolfram W.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 123 - 132
• a: 9.7834 ± 0.0006 Å
• b: 11.173 ± 0.0007 Å
• c: 11.3156 ± 0.0007 Å
• α: 64.197 ± 0.003°
• β: 72.129 ± 0.003°
• γ: 88.96 ± 0.003°
• Cell volume: 1050.19 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No