Information card for entry 7127837

Structure parameters

• Formula: C112 H146 N2 O28 S2
• Calculated formula: C112 H146 N2 O28 S2
• Title of publication: Translational isomers of <i>N</i>-sulfonylated [3]catenane: synthesis and isomerization.
• Authors of publication: Iwamoto, Hajime; Ishizu, Yuki; Hasegawa, Eietsu; Sekiya, Ryo; Haino, Takeharu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 15
• Pages of publication: 1915 - 1918
• a: 14.1096 ± 0.0006 Å
• b: 38.074 ± 0.0016 Å
• c: 9.9404 ± 0.0004 Å
• α: 90°
• β: 93.283 ± 0.001°
• γ: 90°
• Cell volume: 5331.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No