Information card for entry 1547337

Structure parameters

• Formula: C94 H110 N6 O10
• Calculated formula: C94 H110 N6 O10
• SMILES: O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.O=CN(C)C.O=CN(C)C.n1c2c(ccc(c2[nH]c1c1ccc2cc(ccc2c1)c1[nH]c2c(c3ccc(C(C)(C)C)cc3)ccc(c2n1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(C(C)(C)C)cc1
• Title of publication: Influence of axle length on the rate and mechanism of shuttling in rigid H-shaped [2]rotaxanes
• Authors of publication: Gholami, Ghazale; Zhu, Kelong; Baggi, Giorgio; Schott, Eduardo; Zarate, Ximena; Loeb, Stephen J.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 14.322 ± 0.0013 Å
• b: 15.9818 ± 0.0016 Å
• c: 20.0611 ± 0.0016 Å
• α: 107.703 ± 0.004°
• β: 90.106 ± 0.004°
• γ: 110.238 ± 0.004°
• Cell volume: 4074.8 ± 0.7 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: 0.2001
• Residual factor for significantly intense reflections: 0.104
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No