Information card for entry 4036286

Structure parameters

• Formula: C80 H80 N3
• Calculated formula: C84 H74.6667 N4
• Title of publication: Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units.
• Authors of publication: Terao, Jun; Ohsawa, Masami; Masai, Hiroshi; Kurashige, Yuki; Fujihara, Tetsuaki; Tsuji, Yasushi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8874 - 8880
• a: 16.1648 ± 0.0017 Å
• b: 17.0273 ± 0.0014 Å
• c: 20.075 ± 0.003 Å
• α: 78.595 ± 0.012°
• β: 76.463 ± 0.012°
• γ: 73.597 ± 0.012°
• Cell volume: 5101.8 ± 1.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.3031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No