Information card for entry 1547338

Structure parameters

• Formula: C36 H42 Br4 N4 O8
• Calculated formula: C36 H42 Br4 N4 O8
• SMILES: Brc1c2[nH]c(nc2c(Br)cc1)c1ccc(c2nc3c([nH]2)c(Br)ccc3Br)cc1.O1CCOCCOCCOCCOCCOCCOCCOCC1
• 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: 9.6346 ± 0.0014 Å
• b: 10.1658 ± 0.0015 Å
• c: 11.207 ± 0.0017 Å
• α: 68.379 ± 0.002°
• β: 82.74 ± 0.002°
• γ: 68.992 ± 0.002°
• Cell volume: 952.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.0438
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No