Information card for entry 1518870

Structure parameters

• Formula: C67 H57.75 N7 O7
• Calculated formula: C67 H57.749 N7 O7
• SMILES: O=C1NCc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(CNC(=O)c5cc1ccc5)cc4)ccc3)cc2.O=n1c(NC(=O)CC(c2ccccc2)c2ccccc2)cccc1NC(=O)CC(c1ccccc1)c1ccccc1
• Title of publication: Versatile control of the submolecular motion of di(acylamino)pyridine-based [2]rotaxanes
• Authors of publication: Martinez-Cuezva, Alberto; Pastor, Aurelia; Cioncoloni, Giacomo; Orenes, Raul-Angel; Alajarin, Mateo; Symes, Mark D.; Berna, Jose
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 3087
• a: 10.4583 ± 0.0009 Å
• b: 13.5669 ± 0.0012 Å
• c: 19.947 ± 0.0017 Å
• α: 76.564 ± 0.004°
• β: 75.557 ± 0.004°
• γ: 80.757 ± 0.004°
• Cell volume: 2649.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No