Information card for entry 7107815

Structure parameters

• Formula: C97 H117 N9 O12 Pd
• Calculated formula: C97 H117 N9 O12 Pd
• SMILES: [Pd]12(N3Cc4ccc(OCCCCCCCCCCOc5ccc(CN2C(=O)c2[n]1c(C3=O)ccc2)cc5)cc4)[n]1c2COCc3ccc(OCCCCCCCCCCOc4ccc(CNC(=O)c5nc(C(=O)NCc6ccc(OCCCCCCCCCCOc7ccc(COCc1ccc2)cc7)cc6)ccc5)cc4)cc3.N#CC.N#CC
• 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: 13.579 ± 0.002 Å
• b: 17.669 ± 0.003 Å
• c: 19.456 ± 0.003 Å
• α: 77.683 ± 0.008°
• β: 74.61 ± 0.008°
• γ: 81.063 ± 0.008°
• Cell volume: 4372.8 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.1641
• Residual factor for significantly intense reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.2963
• Weighted residual factors for all reflections included in the refinement: 0.3327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No