Information card for entry 4108015

Structure parameters

• Formula: C16 H19 F18 N O5 W
• Calculated formula: C16 H19 F18 N O5 W
• SMILES: [W]1([O](CC[O]1C)C)(OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)(OC(C)(C(F)(F)F)C(F)(F)F)#N
• Title of publication: Synthetic, Mechanistic, and Computational Investigations of Nitrile-Alkyne Cross-Metathesis
• Authors of publication: Andrea M. Geyer; Eric S. Wiedner; J. Brannon Gary; Robyn L. Gdula; Nicola C. Kuhlmann; Marc J. A. Johnson; Barry D. Dunietz; Jeff W. Kampf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8984 - 8999
• a: 13.7803 ± 0.0012 Å
• b: 21.2002 ± 0.0018 Å
• c: 17.4958 ± 0.0015 Å
• α: 90°
• β: 90.26 ± 0.002°
• γ: 90°
• Cell volume: 5111.3 ± 0.8 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 6
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No