Information card for entry 7203298

Structure parameters

• Common name: none
• Chemical name: 1^4^,1^6^,5^4^,5^6^-tetrahydroxy-2,4,6,8-tetrapentyl-3^4^,3^6^,7^4^,7^6^ -tetra(p-toluenesulfonyl-oxy) -1,3,5,7(1,3)-tetrabenzenacyclooctaphane. 6.5(4-picoline). 2(H2O) clathrate
• Formula: C112 H130 N6 O16 S4
• Calculated formula: C114.5 H105 N6.93 O18 S4
• Title of publication: Selective enclathration of picoline isomers by a resorcinarene host
• Authors of publication: Caira, Mino R.; le Roex, Tanya; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 275
• a: 16.9366 ± 0.0001 Å
• b: 17.9477 ± 0.0002 Å
• c: 19.4997 ± 0.0002 Å
• α: 104.495 ± 0.001°
• β: 96.671 ± 0.001°
• γ: 105.44°
• Cell volume: 5424.44 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.2041
• 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