Information card for entry 4087887

Structure parameters

• Formula: C20 H28 B N7 O W
• Calculated formula: C20 H28 B N7 O W
• SMILES: [W]123([CH]#[CH]1)(C#[O])(N=CC)[n]1c(cc(n1[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C)C)C
• Title of publication: Regioselectivity of Addition to the Azavinylidene Ligand in Tp′W(CO)(η2-HC≡CH)(N═CHMe): Electrophilic Addition versus Oxidation and Radical Coupling
• Authors of publication: Beattie, Ross J.; White, Peter S.; Templeton, Joseph L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 35
• Journal issue: 1
• Pages of publication: 32
• a: 9.9474 ± 0.0006 Å
• b: 10.1924 ± 0.0006 Å
• c: 12.0642 ± 0.0008 Å
• α: 91.531 ± 0.005°
• β: 104.687 ± 0.004°
• γ: 108.251 ± 0.004°
• Cell volume: 1116.15 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No