Information card for entry 4115285

Structure parameters

• Formula: C76 H54 N4 O12 S2
• Calculated formula: C76 H54 N4 O12 S2
• SMILES: S1(=O)(=O)c2ccc(cc2)c2ccc(cc2)S(=O)(=O)c2ccc(cc2)Oc2cccc(c2)N2C(=O)c3ccc4C(=O)N(C(=O)c5ccc(C2=O)c3c45)c2cccc(c2)Oc2ccc1cc2.c1ccc2c3cccc4cccc(c5cccc1c25)c34.O=CN(C)C.O=CN(C)C
• Title of publication: Macrocyclic Aromatic Ether-Imide-Sulfones: Versatile Supramolecular Receptors with Extreme Thermochemical and Oxidative Stability
• Authors of publication: Howard M. Colquhoun; David J. Williams; Zhixue Zhu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13346 - 13347
• a: 9.8199 ± 0.0006 Å
• b: 36.2332 ± 0.0012 Å
• c: 17.4128 ± 0.0007 Å
• α: 90°
• β: 106.171 ± 0.004°
• γ: 90°
• Cell volume: 5950.5 ± 0.5 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.1014
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No