Information card for entry 1565572

Structure parameters

• Chemical name: [Di(carbonyl)-κ2-C,O-{(E)-3-(2,6-dimethyphenylamino)-1-ethoxyprop-1-en-3-ylidene-1-olate}-hydridotris(3,4,5-trimethylpyrazolyl)borato-tungsten(II)]
• Formula: C33.62 H45.25 B Cl1.25 N7 O4 W
• Calculated formula: C33 H44 B N7 O4 W
• SMILES: [BH]12n3[n]([W]4([n]5n1c(c(c5C)C)C)([n]1n2c(c(c1C)C)C)([O]=C(C=C4Nc1c(cccc1C)C)OCC)(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: 9.8806 ± 0.0004 Å
• b: 22.4324 ± 0.0008 Å
• c: 17.6641 ± 0.0007 Å
• α: 90°
• β: 105.658 ± 0.002°
• γ: 90°
• Cell volume: 3769.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No