Information card for entry 1520105

Structure parameters

• Formula: C72 H80 N4 O18
• Calculated formula: C72 H80 N4 O18
• SMILES: O=C(OC)c1ccc(cc1)c1c2nc([nH]c2c(cc1)c1ccc(cc1)C(=O)OC)c1ccc(cc1)c1[nH]c2c(c3ccc(C(=O)OC)cc3)ccc(c2n1)c1ccc(cc1)C(=O)OC.O1CCOCCOCCOCCOCCOCCOCCOCC1.O(C)CCOC
• Title of publication: A molecular shuttle that operates inside a metal-organic framework
• Authors of publication: Kelong Zhu; Christopher A. O'Keefe; V. Nicholas Vukotic; Robert W. Schurko; Stephen J. Loeb
• Journal of publication: Nature Chemistry
• Year of publication: 2015
• Journal volume: 7
• Pages of publication: 514 - 519
• a: 12.6007 ± 0.0004 Å
• b: 16.0006 ± 0.0005 Å
• c: 17.3353 ± 0.0005 Å
• α: 106.074 ± 0.0015°
• β: 101.073 ± 0.0016°
• γ: 92.406 ± 0.0016°
• Cell volume: 3279.14 ± 0.18 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: 0.1118
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No