Information card for entry 4135564

Structure parameters

• Formula: C30 H30 F12 N2 O3 W
• Calculated formula: C30 H30 F12 N2 O3 W
• SMILES: [W]12(OC(c3c(N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)ccc(c3)C)(C(F)(F)F)C(F)(F)F)(=NC(C)(C)C)C(=C=O)C(C)(C)C
• Title of publication: Tethered Tungsten-Alkylidenes for the Synthesis of Cyclic Polynorbornene via Ring Expansion Metathesis: Unprecedented Stereoselectivity and Trapping of Key Catalytic Intermediates.
• Authors of publication: Jakhar, Vineet; Pal, Digvijayee; Ghiviriga, Ion; Abboud, Khalil A.; Lester, Daniel W.; Sumerlin, Brent S.; Veige, Adam S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 1235 - 1246
• a: 17.0162 ± 0.0009 Å
• b: 9.7018 ± 0.0005 Å
• c: 19.8137 ± 0.001 Å
• α: 90°
• β: 104.895 ± 0.001°
• γ: 90°
• Cell volume: 3161.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No