Information card for entry 7108184

Structure parameters

• Formula: C58 H80 Cl N9 O9
• Calculated formula: C58 H80 Cl N9 O9
• SMILES: [Cl-].O1CCOCCOCCOc2ccc(OCCNC(=O)c3cc(cc(c3)C(C)(C)C)C(=O)NCCOc3ccc(OCC1)cc3)cc2.[n+]1(C)cc(c2nnn(c2)CCCCCC)cc(c1)c1nnn(c1)CCCCCC
• Title of publication: A catenane host system containing integrated triazole C-H hydrogen bond donors for anion recognition
• Authors of publication: and; Nicholas G. White; Paul D. Beer
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8499
• a: 9.3945 ± 0.0005 Å
• b: 17.0675 ± 0.001 Å
• c: 18.9451 ± 0.0012 Å
• α: 109.827 ± 0.003°
• β: 96.627 ± 0.003°
• γ: 93.298 ± 0.002°
• Cell volume: 2823.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0996
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections: 0.1836
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No