Information card for entry 7114143

Structure parameters

• Formula: C54 H82 N9 O6.5
• Calculated formula: C54 H81 N9 O6.5
• SMILES: C1(=O)N(C(=O)N(C(=O)N1[C@@H](C[C@@H](CNC(=O)Nc1ccc(cc1)CCCC)C)C)[C@@H](C[C@@H](CNC(=O)Nc1ccc(cc1)CCCC)C)C)[C@@H](C[C@@H](CNC(=O)Nc1ccc(cc1)CCCC)C)C.O
• Title of publication: Energies and selectivities for anion binding as a function of host conformational preorganisationElectronic supplementary information (ESI) available: NMR data and binding isotherms. See http://www.rsc.org/suppdata/cc/b2/b200605g/
• Authors of publication: Hoffmann, Reinhard W.; Hettche, Frank; Harms, Klaus
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 782
• a: 9.3553 ± 0.0008 Å
• b: 15.9882 ± 0.0015 Å
• c: 19.585 ± 0.002 Å
• α: 103.119 ± 0.012°
• β: 90.298 ± 0.012°
• γ: 102.334 ± 0.01°
• Cell volume: 2782.7 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2217
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.666
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1100269
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No