Information card for entry 7106931

Structure parameters

• Formula: C70 H104 Br2 N28 O20
• Calculated formula: C70 H104 Br2 N28 O20
• SMILES: O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN1C1N%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(C%13)C%12C%11%18)C%10C9%17)C8C7%16)C6C5%15)C4C3%14)C21.O=C(NCCCCCCNC(=O)c1cc[n+](cc1)CCCCCCCC)c1cc[n+](cc1)CCCCCCCC.[Br-].[Br-].O.O.O.O.O.O
• Title of publication: Supramolecular vesicle: triggered by formation of pseudorotaxane between cucurbit[6]uril and surfactant
• Authors of publication: Qiongbo Zhou; Hao Wang; Tian Gao; Yue Yu; Bokai Ling; Lu Mao; Haibo Zhang; Xianggao Meng; Xiaohai Zhou
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11315
• a: 15.2922 ± 0.0018 Å
• b: 22.693 ± 0.003 Å
• c: 26.547 ± 0.003 Å
• α: 70.259 ± 0.002°
• β: 77.455 ± 0.002°
• γ: 80.448 ± 0.002°
• Cell volume: 8421 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2398
• Residual factor for significantly intense reflections: 0.1227
• Weighted residual factors for significantly intense reflections: 0.308
• Weighted residual factors for all reflections included in the refinement: 0.3671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No