Information card for entry 1565569

Structure parameters

• Chemical name: [Carbonyl-chlorido-η2-C,C?-ethinylethylether-hydridotris(3,4,5-trimethylpyrazolyl)borato-tungsten(II)]
• Formula: C24 H36 B Cl3 N6 O2 W
• Calculated formula: C24 H36 B Cl3 N6 O2 W
• SMILES: [W]123(Cl)([n]4n([BH](n5[n]1c(c(c5C)C)C)n1[n]2c(c(c1C)C)C)c(c(c4C)C)C)([C](#[CH]3)OCC)C#[O].C(Cl)Cl
• 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: 10.2936 ± 0.0004 Å
• b: 11.0038 ± 0.0005 Å
• c: 13.3415 ± 0.0005 Å
• α: 98.452 ± 0.002°
• β: 102.852 ± 0.002°
• γ: 96.092 ± 0.002°
• Cell volume: 1442.14 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No