Information card for entry 4087888

Structure parameters

• Formula: C21 H29 B2 Cl2 F4 N7 O W
• Calculated formula: C21 H29 B2 Cl2 F4 N7 O W
• SMILES: [W]123([n]4n(c(cc4C)C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)([CH]#[CH]3)(C#[O])[N]#CC.[B](F)(F)(F)[F-].C(Cl)Cl
• 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: 11.494 ± 0.0002 Å
• b: 11.7784 ± 0.0002 Å
• c: 12.1042 ± 0.0002 Å
• α: 69.12 ± 0.001°
• β: 76.651 ± 0.001°
• γ: 65.414 ± 0.001°
• Cell volume: 1385.66 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No