Information card for entry 4508884

Structure parameters

• Formula: C30 H50 Cd2 Cl6 N20 O18
• Calculated formula: C32 H30 Cd2 Cl6 N20 O18
• SMILES: [Cd]1234([O]=C5N6C7N8CN9C(=O)N%10CN%11C%12N(CN%13C(=[O]3)N(C6)C9C%10%13)C(=[O]2)N2C%12N(CN3C6N(C(=[O]4)N4C6N(CN6C9N(C(=[O]1)N1C9N(C6=O)CN(C8=O)C7N5C1)C4)C3=O)C2)C%11=O)(Cl)Cl.[Cd](Cl)(Cl)([Cl-])[Cl-].CO.CO.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: 13.346 ± 0.003 Å
• b: 14.749 ± 0.003 Å
• c: 23.876 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4699.8 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No