Information card for entry 4327789

Structure parameters

• Formula: C30 H30 N28 O41 U2
• Calculated formula: C30 H30 N28 O41 U2
• SMILES: C12N3C4C5N1CN1C6N7C8C1N1C9N8CN8C%10N(C7)C7N%11C%10N%10C8=[O][U]8%12([O]=9)([O]=C(N5C1)N4CN1C4N(C3)C3N5CN9C(=[O][U]([O]=2)([O]=6)([O]=7)(=O)(=O)[O]=3)N(C2C9N(CN(C45)C1=[O]8)C(=[O]%12)N2C%10)C%11)(=O)=O.O=N(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O=N(=O)[O-].O.O.O=N(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Fluorescent Uranyl Ion Lidded Cucurbit[5]uril Capsule
• Authors of publication: S. Kushwaha; Srinivas A. Rao; Padmaja P. Sudhakar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 267 - 273
• a: 15.0886 ± 0.0015 Å
• b: 14.5869 ± 0.0014 Å
• c: 24.889 ± 0.002 Å
• α: 90°
• β: 102.859 ± 0.002°
• γ: 90°
• Cell volume: 5340.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No