Information card for entry 4509725

Structure parameters

• Formula: C50 H76 Cl4 N12 O6
• Calculated formula: C50 H76 Cl4 N12 O6
• SMILES: [C@H]12CCCC[C@H]1N1C(=O)N2CN2[C@H]3CCCC[C@H]3N(C2=O)CN2[C@@H]3CCCC[C@@H]3N(C2=O)CN2[C@@H]3[C@@H](CCCC3)N(C2=O)CN2[C@@H]3CCCC[C@@H]3N(C2=O)CN2[C@H]3CCCC[C@H]3N(C2=O)C1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Solvent Effect on Pseudopolymorphism of Hemicyclohexylcucurbit[6]uril
• Authors of publication: Li, Yitao; Li, Lin; Zhu, Yanping; Meng, Xianggao; Wu, Anxin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 4255
• a: 12.1897 ± 0.0013 Å
• b: 12.5162 ± 0.0019 Å
• c: 12.5295 ± 0.0014 Å
• α: 115.859 ± 0.003°
• β: 92.622 ± 0.002°
• γ: 118.776 ± 0.002°
• Cell volume: 1426.3 ± 0.3 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: 0.1002
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No