Information card for entry 4115892

Structure parameters

• Formula: C30 H38 N20 O14
• Calculated formula: C30 H34 N20 O14
• SMILES: C1(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN1C1C2N2C(=O)N1CN1C%10C9N(C1=O)CN1C8C7N(CN7C6C5N(CN5C4C3N(C2)C5=O)C7=O)C1=O.O.O.O.O
• 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: 13.2314 ± 0.0008 Å
• b: 18.8133 ± 0.0012 Å
• c: 14.0361 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3494 ± 0.4 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No