Information card for entry 4129000

Structure parameters

• Formula: C106 H111 Cl3 O8
• Calculated formula: C106 H111 Cl3 O8
• Title of publication: Synthesis of Belt- and Möbius-Shaped Cycloparaphenylenes by Rhodium-Catalyzed Alkyne Cyclotrimerization.
• Authors of publication: Nishigaki, Shuhei; Shibata, Yu; Nakajima, Atsuya; Okajima, Hajime; Masumoto, Yui; Osawa, Taisei; Muranaka, Atsuya; Sugiyama, Haruki; Horikawa, Ayano; Uekusa, Hidehiro; Koshino, Hiroyuki; Uchiyama, Masanobu; Sakamoto, Akira; Tanaka, Ken
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 14955 - 14960
• a: 12.4631 ± 0.0002 Å
• b: 22.4492 ± 0.0004 Å
• c: 30.1 ± 0.0006 Å
• α: 90°
• β: 91.654 ± 0.001°
• γ: 90°
• Cell volume: 8418.1 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No