Information card for entry 4508885

Structure parameters

• Formula: C30 H63 Cl7 La2 N20 O26
• Calculated formula: C30 H59 Cl7 La2 N20 O26
• SMILES: [La]1234([O]=C5N6C7C8N5CN5C(=[O]3)N3C9C5N5CN8C8=[O][La]([O]=C%10N(C%11C%12N(C(=[O]1)N%11C6)CN1C(=[O]4)N4C6C1N(CN%10%12)C(=O)N6CN1C(=O)N(CN9C5=O)C5C1N(C4)C(=[O]2)N5C3)CN78)(Cl)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])(Cl)([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O
• Title of publication: Molecular Capsules Based on Cucurbit[5]uril Encapsulating “Naked” Anion Chlorine
• Authors of publication: Liu, Jing-Xin; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 2611
• a: 15.933 ± 0.002 Å
• b: 17.702 ± 0.003 Å
• c: 20.202 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5697.9 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No