Information card for entry 1553590

Structure parameters

• Chemical name: 1,1,1-tris(3,5-di-t-butylphenyl)hepta-2,4,6-triyne
• Formula: C49 H64
• Calculated formula: C49 H64
• SMILES: C#CC#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(cc(c1)C(C)(C)C)C(C)(C)C
• 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: 14.154 ± 0.003 Å
• b: 14.154 ± 0.003 Å
• c: 12.123 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2103.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No