Information card for entry 7214684

Structure parameters

• Formula: C54 H80 N26 O28
• Calculated formula: C54 H80 N26 O28
• SMILES: C12C3N4C(=O)N1CN1C5C6N(CN7C8C9N(CN%10C%11C%12N%13C(=O)N%11CN9C(=O)N8CN6C(=O)N5CN2C(=O)N3CN2C3N(C4)C(=O)N4C3N(C2=O)CN2C3C(N(C2=O)C%13)N(C(=O)N3C4)CN%12C%10=O)C7=O)C1=O.[O-]C(=O)c1cc[n+](cc1)CCCCCC[n+]1ccc(cc1)C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: “Liquid-like” type (COO−)2(H2O)10 anion water clusters in three-dimensional supramolecular structure of cucurbit[6]uril
• Authors of publication: Sun, Xuzhuo; Li, Bo; Xia, Chunlan; Zhou, Xiaohai; Zhang, Haibo
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 8525
• a: 30.4423 ± 0.0012 Å
• b: 12.394 ± 0.0004 Å
• c: 21.4045 ± 0.0008 Å
• α: 90°
• β: 128.822 ± 0.001°
• γ: 90°
• Cell volume: 6292 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No