Information card for entry 1508204

Structure parameters

• Formula: C43 H65 N O14
• Calculated formula: C43 H65 N O14
• SMILES: O=C(OCC)c1cc(cc(c1)CNc1cc(cc(c1)C(=O)OCC)C(=O)OCC)C(=O)OCC.O1CCOCCOCCOCCOCCOCCCCCCCC1
• Title of publication: Metal-organic frameworks with dynamic interlocked components.
• Authors of publication: Vukotic, V. Nicholas; Harris, Kristopher J.; Zhu, Kelong; Schurko, Robert W.; Loeb, Stephen J.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 456 - 460
• a: 10.569 ± 0.002 Å
• b: 14.846 ± 0.003 Å
• c: 15.667 ± 0.003 Å
• α: 79.505 ± 0.002°
• β: 77.528 ± 0.002°
• γ: 72.252 ± 0.002°
• Cell volume: 2268.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2881
• Weighted residual factors for all reflections included in the refinement: 0.3162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No