Information card for entry 4117953

Structure parameters

• Common name: 1b
• Formula: C138 H120 N39 Ni4 O38 P
• Calculated formula: C138 H120 N39 Ni4 O38 P
• 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: 27.5237 ± 0.0012 Å
• b: 27.5237 ± 0.0012 Å
• c: 19.5581 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12831.3 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.132
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.2811
• Weighted residual factors for all reflections included in the refinement: 0.3016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No