Information card for entry 4135565

Structure parameters

• Formula: C44.5 H63 N O4.5 W
• Calculated formula: C40 H53 N O4 W
• SMILES: [W]123(Oc4c(c5cccc(c5C=2C(C)(C)C)c2c(O1)c(ccc2)C(C)(C)C)cccc4C(C)(C)C)([O]1CCCC1)[N](=[C]3=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: 11.5516 ± 0.0005 Å
• b: 16.6083 ± 0.0008 Å
• c: 20.2825 ± 0.0009 Å
• α: 90°
• β: 95.7816 ± 0.0009°
• γ: 90°
• Cell volume: 3871.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0221
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No