Information card for entry 7111814

Structure parameters

• Formula: C216 H274 Cl8 N8 O45
• Calculated formula: C216 H274 Cl8 N8 O45
• Title of publication: The self-complexation of mono-urea-functionalized pillar[5]arenes with abnormal urea behaviors
• Authors of publication: Mengfei Ni; Xiao-Yu Hu; Juli Jiang; Leyong Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1317
• a: 40.0942 ± 0.0014 Å
• b: 14.3501 ± 0.0012 Å
• c: 20.0274 ± 0.0015 Å
• α: 90°
• β: 107.931 ± 0.003°
• γ: 90°
• Cell volume: 10963.2 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No