Information card for entry 4132185

Structure parameters

• Formula: C66 H66 O3
• Calculated formula: C66 H66 O3
• Title of publication: Product Distribution from Precursor Bite Angle Variation in Multitopic Alkyne Metathesis: Evidence for a Putative Kinetic Bottleneck.
• Authors of publication: Moneypenny, 2nd, Timothy P; Yang, Anna; Walter, Nathan P.; Woods, Toby J.; Gray, Danielle L.; Zhang, Yang; Moore, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 17
• Pages of publication: 5825 - 5833
• a: 15.2838 ± 0.001 Å
• b: 15.2838 ± 0.001 Å
• c: 27.213 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5505.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No