Information card for entry 1562235

Structure parameters

• Formula: C97 H80 Cl2 O8
• Calculated formula: C97 H82 Cl2 O8
• SMILES: O1c2c3c4c5c(c(c6ccc(c7c8c(c9c%10c(OCc9c7CCCC)cc7c9c(c(c(c%11c9c9ccccc9OC%11)c9ccc(c%11c%12c(c%13c(COc(c3)c%13c2)c%11CCCC)c2ccccc2OC%12)cc9)CCCC)COc7c%10)c2ccccc2OC8)cc6)c(c4C1)CCCC)COc1c5cccc1.ClCCl
• Title of publication: Asymmetric Synthesis, Structures, and Chiroptical Properties of Helical Cycloparaphenylenes
• Authors of publication: Nogami, Juntaro; Nagashima, Yuki; Miyamoto, Kazunori; Muranaka, Atsuya; Uchiyama, Masanobu; Tanaka, Ken
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.9562 ± 0.0005 Å
• b: 14.7057 ± 0.0005 Å
• c: 21.804 ± 0.0003 Å
• α: 96.529 ± 0.002°
• β: 97.374 ± 0.003°
• γ: 110.822 ± 0.003°
• Cell volume: 3793.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.3223
• Weighted residual factors for all reflections included in the refinement: 0.3345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No