Information card for entry 7203297

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. 4.5(3-picoline). 0.5(H2O) clathrate
• Formula: C103 H120.5 N4.5 O16.5 S4
• Calculated formula: C103 H102 N4.5 O17 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: 44.8472 ± 0.0003 Å
• b: 20.7901 ± 0.0002 Å
• c: 23.3348 ± 0.0002 Å
• α: 90°
• β: 117.239 ± 0.001°
• γ: 90°
• Cell volume: 19344.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No