Information card for entry 4087885

Structure parameters

• Formula: C47 H59 B2 F4 N7 O3 W
• Calculated formula: C47 H59 B2 F4 N7 O3 W
• SMILES: [W]123([n]4n([BH](n5c(cc([n]15)C)C)n1[n]2c(cc1C)C)c(cc4C)C)([CH]#[CH]3)(=N[C@H](C)C(c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].O1CCCC1.[B](F)(F)(F)[F-].O1CCCC1
• 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: 12.7179 ± 0.0011 Å
• b: 18.9078 ± 0.0017 Å
• c: 19.0535 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4581.7 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No