Information card for entry 7127836

Structure parameters

• Formula: C62 H75 N O14 S
• Calculated formula: C62 H75 N O14 S
• 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: 9.927 ± 0.002 Å
• b: 14.803 ± 0.003 Å
• c: 19.257 ± 0.004 Å
• α: 86.172 ± 0.003°
• β: 89.944 ± 0.003°
• γ: 88.535 ± 0.003°
• Cell volume: 2822.6 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No