Information card for entry 1560238

Structure parameters

• Formula: C55 H64 Br2 N4 O13
• Calculated formula: C55 H64 Br2 N4 O13
• SMILES: Brc1ccc(Br)c2[nH]c(nc12)c1ccc(cc1)c1[nH]c2c(n1)c(ccc2c1ccc(cc1)C(=O)OCC)c1ccc(cc1)C(=O)OCC.O1CCOCCOCCOCCOCCOCCOCCOCC1.OC
• Title of publication: Translational dynamics of a non-degenerate molecular shuttle imbedded in a zirconium metal‒organic framework
• Authors of publication: Wilson, Benjamin H.; Abdulla, Louae M.; Schurko, Robert W.; Loeb, Stephen J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3944 - 3951
• a: 9.3936 ± 0.0009 Å
• b: 16.783 ± 0.0016 Å
• c: 17.8687 ± 0.0017 Å
• α: 75.171 ± 0.004°
• β: 83.247 ± 0.004°
• γ: 84.427 ± 0.004°
• Cell volume: 2697.7 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2112
• Residual factor for significantly intense reflections: 0.152
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.2761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.341
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No