Information card for entry 4117955

Structure parameters

• Common name: 2b
• Formula: C189 H216 Cr N36 O29 Zn4
• Calculated formula: C189 H216 Cr N36 O29 Zn4
• Title of publication: Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly and Selective Guest Exchange in Aqueous Solutions
• Authors of publication: Radu Custelcean; Peter V. Bonnesen; Nathan C. Duncan; Xiaohua Zhang; Lori A. Watson; Gary Van Berkel; Whitney B. Parson; Benjamin P. Hay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8525 - 8534
• a: 19.6631 ± 0.0012 Å
• b: 38.377 ± 0.002 Å
• c: 36.123 ± 0.002 Å
• α: 90°
• β: 100.995 ± 0.001°
• γ: 90°
• Cell volume: 26758 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.3006
• Weighted residual factors for all reflections included in the refinement: 0.3247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No