Information card for entry 7107814

Structure parameters

• Formula: C93 H113 N7 O12
• Calculated formula: C93 H113 N7 O12
• SMILES: C1NC(=O)c2nc(ccc2)C(=O)NCc2ccc(cc2)OCCCCCCCCCCOc2ccc1cc2.C1OCc2nc(ccc2)COCc2ccc(cc2)OCCCCCCCCCCOc2ccc(cc2)CNC(=O)c2nc(ccc2)C(=O)NCc2ccc(cc2)OCCCCCCCCCCOc2ccc1cc2
• Title of publication: Half-rotation in a kinetically locked [2]catenane induced by transition metal ion substitution
• Authors of publication: David A. Leigh; Paul J. Lusby; Alexandra M. Z. Slawin; D. Barney Walker
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5826
• a: 28.663 ± 0.011 Å
• b: 11.665 ± 0.004 Å
• c: 28.056 ± 0.011 Å
• α: 90°
• β: 115.997 ± 0.009°
• γ: 90°
• Cell volume: 8431 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1798
• Residual factor for significantly intense reflections: 0.1259
• Weighted residual factors for significantly intense reflections: 0.3598
• Weighted residual factors for all reflections included in the refinement: 0.41
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No