Information card for entry 4119757

Structure parameters

• Formula: C60 H102 N18 O60 U6
• Calculated formula: C60 H102 N18 O60 U6
• SMILES: C1(=O)C[NH2+]CC(=O)O[U]23([NH](CC(=O)O2)CC(=O)O3)(OC(=O)C[NH2+]CC(=O)O[U]23([NH](CC(=O)O2)CC(=O)O3)(OC(=O)C[NH2+]CC(=O)O[U]23([NH](CC(=O)O2)CC(=O)O3)(OC(=O)C[NH2+]CC(=O)O[U]23([NH](CC(=O)O2)CC(=O)O3)(OC(=O)C[NH2+]CC(=O)O[U]23([NH](CC(=O)O2)CC(=O)O3)(OC(=O)C[NH2+]CC(=O)O[U]23([NH](CC(=O)O2)CC(=O)O3)(O1)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O.C1[NH2+]CC[NH2+]C1.C1C[NH2+]CC[NH2+]1.C1C[NH2+]CC[NH2+]1
• Title of publication: Development of Metal-Organic Nanotubes Exhibiting Low-Temperature, Reversible Exchange of Confined "Ice Channels"
• Authors of publication: Daniel K. Unruh; Kyle Gojdas; Anna Libo; Tori Z. Forbes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7398 - 7401
• a: 22.6821 ± 0.001 Å
• b: 22.6821 ± 0.001 Å
• c: 6.5371 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2912.6 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0161
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No