Information card for entry 1565576

Structure parameters

• Chemical name: Bis[di(carbonyl)-κ2-C,O-{3-(2,6-dimethylphenylamino)propan-3-ylidene-1-oate}-hydridotris(3,4,5-trimethylpyrazolyl)borato-tungsten(II)]anhydride
• Formula: C65 H84 B2 Cl6 N14 O7 W2
• Calculated formula: C62 H78 B2 N14 O7 W2
• SMILES: [BH]12n3[n]([W]4([n]5n1c(c(c5C)C)C)([n]1n2c(c(c1C)C)C)([O]=C(C=C4Nc1c(cccc1C)C)OC1C=C(Nc2c(cccc2C)C)[W]24([n]5n([BH](n6[n]2c(c(c6C)C)C)n2[n]4c(c(c2C)C)C)c(c(c5C)C)C)([O]=1)(C#[O])C#[O])(C#[O])C#[O])c(c(c3C)C)C
• 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: 15.3547 ± 0.001 Å
• b: 15.392 ± 0.001 Å
• c: 17.9913 ± 0.0012 Å
• α: 82.881 ± 0.002°
• β: 89.831 ± 0.002°
• γ: 62.331 ± 0.002°
• Cell volume: 3729.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No