Information card for entry 1553589

Structure parameters

• Chemical name: 5,5,5-tris(3,5-di-t-butylphenyl)penta-1,3-diyne
• Formula: C47 H64
• Calculated formula: C47 H64
• SMILES: C#CC#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: 10.3367 ± 0.0013 Å
• b: 10.4631 ± 0.0013 Å
• c: 19.275 ± 0.002 Å
• α: 88.5549 ± 0.0018°
• β: 78.0127 ± 0.0018°
• γ: 88.5903 ± 0.0019°
• Cell volume: 2038.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No