Information card for entry 4104307

Structure parameters

• Formula: C77 H80 N8 O14
• Calculated formula: C77 H80 N8 O14
• SMILES: O(c1ccc(C2(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c6[nH]c2cc6)(c2ccc(OCC(=O)OC)cc2)C)cc5)(c2ccc(OCC(=O)OC)cc2)C)cc4)(c2ccc(OCC(=O)OC)cc2)C)cc3)C)cc1)CC(=O)OC.O=n1ccc(cc1)c1ccccc1.N#CC.C(#N)C.O.N#CC
• Title of publication: Molecular Recognition of Pyridine N-Oxides in Water Using Calix[4]pyrrole Receptors
• Authors of publication: Begoña Verdejo; Guzmán Gil-Ramírez; Pablo Ballester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3178 - 3179
• a: 11.164 ± 0.004 Å
• b: 15.33 ± 0.005 Å
• c: 21.339 ± 0.007 Å
• α: 76.829 ± 0.007°
• β: 77.781 ± 0.009°
• γ: 80.682 ± 0.008°
• Cell volume: 3451 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1695
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No