Information card for entry 7153674

Structure parameters

• Common name: [CB4(Ph(OC2H4NH3)2)2]Cl4.nH2O
• Chemical name: [CB4(Ph(OC2H4NH3)2)2]Cl4.nH2O
• Formula: C50 H94.28 Cl4 N20 O25.14
• Calculated formula: C50 H68 Cl2.2785 N20 O16.39
• Title of publication: Acyclic CB[n]-type molecular containers: effect of solubilizing group on their function as solubilizing excipients.
• Authors of publication: Zhang, Ben; Zavalij, Peter Y.; Isaacs, Lyle
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 2413 - 2422
• a: 13.7177 ± 0.001 Å
• b: 27.048 ± 0.002 Å
• c: 18.9817 ± 0.0014 Å
• α: 90°
• β: 92.5526 ± 0.0012°
• γ: 90°
• Cell volume: 7035.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No