Information card for entry 1553588

Structure parameters

• Chemical name: 3,3,3-tris(3,5-di-t-butyl)prop-1-yne, dichloromethane solvate
• Formula: C46 H66 Cl2
• Calculated formula: C45 H64
• SMILES: C#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• Title of publication: Polymerization of acetylene: polyynes, but not carbyne
• Authors of publication: Prenzel, Dominik; Kirschbaum, Rolf W.; Chalifoux, Wesley A.; McDonald, Robert; Ferguson, Michael J.; Drewello, Thomas; Tykwinski, Rik R.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 668
• a: 10.4263 ± 0.0009 Å
• b: 10.2668 ± 0.0009 Å
• c: 40.789 ± 0.004 Å
• α: 90°
• β: 90.6212 ± 0.0014°
• γ: 90°
• Cell volume: 4366 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No