Information card for entry 4509722

Structure parameters

• Formula: C48.5 H72 Cl2 N12 O6
• Calculated formula: C48.5 H72 Cl2 N12 O6
• SMILES: [C@@H]12[C@H](CCCC2)N2C(=O)N1CN1[C@H]3[C@H](CCCC3)N(C1=O)CN1[C@@H]3[C@@H](CCCC3)N(C1=O)CN1[C@H]3[C@H](CCCC3)N(C1=O)CN1[C@@H]3[C@@H](CCCC3)N(C1=O)CN1[C@H]3[C@H](CCCC3)N(C1=O)C2.C(Cl)(Cl)(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: 35.0242 ± 0.0016 Å
• b: 35.0242 ± 0.0016 Å
• c: 35.0242 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 42964 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 228
• Hermann-Mauguin space group symbol: F d -3 c :2
• Hall space group symbol: -F 4ud 2vw 3
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No