Information card for entry 7120807

Structure parameters

• Common name: PgC4, Pro, DMF, Mg
• Chemical name: C-butylpyrogallol[4]arene, proline, dimethylformamide, magnesium
• Formula: C306 H342 Mg24 N10 O116
• Calculated formula: C306 H342 Mg24 N10 O116
• Title of publication: Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural Complexity
• Authors of publication: Zhang, Chen; Patil, Rahul S.; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 28.261 ± 0.006 Å
• b: 36.059 ± 0.007 Å
• c: 21.798 ± 0.004 Å
• α: 90 ± 0.03°
• β: 117.95 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 19622 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.3467
• Weighted residual factors for all reflections included in the refinement: 0.3625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.777
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No