Information card for entry 1565570

Structure parameters

• Chemical name: [Di(carbonyl)-κ2-C,O-{3-(2,6-dimethylphenylamino)propan-3-ylidene-1-oate}-hydridotris(3,4,5-trimethylpyrazolyl)borato-tungsten(II)]
• Formula: C32.5 H43 B Cl3 N7 O4 W
• Calculated formula: C31 H40 B N7 O4 W
• SMILES: [W]123(OC(=O)CC=3Nc3c(cccc3C)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: 9.9415 ± 0.0005 Å
• b: 11.0539 ± 0.0006 Å
• c: 17.5643 ± 0.0009 Å
• α: 98.146 ± 0.002°
• β: 97.68 ± 0.002°
• γ: 105.73 ± 0.002°
• Cell volume: 1808.92 ± 0.16 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: 0.0463
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No