Information card for entry 4132183

Structure parameters

• Formula: C39 H36 S3
• Calculated formula: C39 H36 S3
• SMILES: S(c1c(c(Sc2ccc(cc2)C#CC)c(c(Sc2ccc(cc2)C#CC)c1CC)CC)CC)c1ccc(cc1)C#CC
• 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: 13.9615 ± 0.0006 Å
• b: 14.7481 ± 0.0006 Å
• c: 16.6133 ± 0.0007 Å
• α: 90°
• β: 103.869 ± 0.0015°
• γ: 90°
• Cell volume: 3321 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No