Information card for entry 1100269

Structure parameters

• Chemical name: 1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triazin-2,4,6-trione hemihydrate
• Formula: C54 H82 N9 O6.5
• Calculated formula: C54 H81 N9 O6.5
• Title of publication: Energies and selectivities for anion binding as a function of host conformational preorganisation
• Authors of publication: Hoffmann, Reinhard W.; Hettche, Frank; Harms, Klaus
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 782 - 783
• 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: 2782.6 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No