Information card for entry 4114100

Structure parameters

• Formula: C40 H76 K4 N24 O49 S2
• Calculated formula: C40 H36 K4 N24 O49 S2
• Title of publication: Facile Synthesis of Cucurbit[n]uril Derivatives via Direct Functionalization: Expanding Utilization of Cucurbit[n]uril
• Authors of publication: Sang Yong Jon; Narayanan Selvapalam; Dong Hyun Oh; Jin-Koo Kang; Soo-Young Kim; Young Jin Jeon; Jae Wook Lee; Kimoon Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10186 - 10187
• a: 12.8633 ± 0.0001 Å
• b: 13.695 ± 0.0002 Å
• c: 20.5183 ± 0.0001 Å
• α: 90°
• β: 102.564 ± 0.001°
• γ: 90°
• Cell volume: 3528.01 ± 0.06 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 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: 0.0884
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No