Information card for entry 4115891

Structure parameters

• Formula: C80 H144 Cl2 N40 O50 S
• Calculated formula: C80 H84 Cl2 N40 O50 S
• Title of publication: New Cucurbituril Homologues: Syntheses, Isolation, Characterization, and X-ray Crystal Structures of Cucurbit[n]uril (n= 5, 7, and 8)
• Authors of publication: Jaheon Kim; In-Sun Jung; Soo-Young Kim; Eunsung Lee; Jin-Koo Kang; Shigeru Sakamoto; Kentaro Yamaguchi; Kimoon Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 540 - 541
• a: 13.8327 ± 0.0003 Å
• b: 18.5925 ± 0.0002 Å
• c: 22.4398 ± 0.0006 Å
• α: 90°
• β: 98.962 ± 0.001°
• γ: 90°
• Cell volume: 5700.7 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.1255
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.3113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No