Information card for entry 4125680

Structure parameters

• Common name: PgC3OH, py, DMF, Mg
• Chemical name: C-propan-3-ol pyrogallol[4]arene, pyridine, dimethylformamide, Magnesium
• Formula: C352 H316 N24 Ni24 O124
• Calculated formula: C352 H316 N24 Ni24 O124
• Title of publication: Controlled 2D Assembly of Nickel-Seamed Hexameric Pyrogallol[4]arene Nanocapsules.
• Authors of publication: Zhang, Chen; Patil, Rahul S.; Liu, Chong; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2920 - 2923
• a: 24.1524 ± 0.001 Å
• b: 40.1868 ± 0.0017 Å
• c: 23.7972 ± 0.0015 Å
• α: 90°
• β: 118.944 ± 0.002°
• γ: 90°
• Cell volume: 20212.7 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2664
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No