Information card for entry 1565575

Structure parameters

• Chemical name: [Di(carbonyl)-κ2-C,O-{(E)-3-(2,6-dimethyphenylamino)-1-diethyamino-prop-1-en-3-ylidene-1-olate}-hydridotris(3,4,5-trimethylpyrazolyl)borato-tungsten(II)]
• Formula: C37 H53 B N8 O3 W
• Calculated formula: C37 H53 B N8 O3 W
• SMILES: [W]123(OC(=CC=3Nc3c(cccc3C)C)N(C(C)C)C(C)C)([n]3n([BH](n4[n]1c(c(c4C)C)C)n1[n]2c(c(c1C)C)C)c(c(c3C)C)C)(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: 11.4957 ± 0.0014 Å
• b: 22.605 ± 0.003 Å
• c: 14.7243 ± 0.0017 Å
• α: 90°
• β: 99.238 ± 0.002°
• γ: 90°
• Cell volume: 3776.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No