Information card for entry 4125562

Structure parameters

• Chemical name: ((1,4,9,14-tetramethylnaphtho[2',3':3,4]cyclobuta[1,2-b]naphtho[2',3':3,4] cyclobuta[1,2-i]anthracene-7,16-diyl)bis(ethyne-2,1-diyl)) bis(triisopropylsilane)
• Formula: C60 H66 Si2
• Calculated formula: C60 H66 Si2
• SMILES: c1c2c3c(C)c4ccccc4c(C)c3c2cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3cc4c5c(C)c6ccccc6c(C)c5c4cc3c(c12)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Streamlined Synthesis of Polycyclic Conjugated Hydrocarbons Containing Cyclobutadienoids via C-H Activated Annulation and Aromatization.
• Authors of publication: Jin, Zexin; Teo, Yew Chin; Zulaybar, Nicolo G.; Smith, Matthew D.; Xia, Yan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1806 - 1809
• a: 8.3902 ± 0.0004 Å
• b: 21.3216 ± 0.0011 Å
• c: 13.1829 ± 0.0006 Å
• α: 90°
• β: 91.952 ± 0.003°
• γ: 90°
• Cell volume: 2357 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0677
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7749 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No