Information card for entry 4133453

Structure parameters

• Formula: C348 H476 Cl20 Fe32 N12 O100
• Calculated formula: C348 H431 Cl20 Fe32 N12 O100
• Title of publication: Site-Specific Metal Chelation Facilitates the Unveiling of Hidden Coordination Sites in an Fe^II/Fe^III-Seamed Pyrogallol[4]arene Nanocapsule.
• Authors of publication: Rathnayake, Asanka S.; Fraser, Hector W. L.; Brechin, Euan K.; Dalgarno, Scott J.; Baumeister, Jakob E.; White, Joshua; Rungthanaphatsophon, Pokpong; Walensky, Justin R.; Kelley, Steven P.; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 46
• Pages of publication: 15611 - 15615
• a: 29.594 ± 0.006 Å
• b: 27.812 ± 0.006 Å
• c: 30.175 ± 0.006 Å
• α: 90°
• β: 95.96 ± 0.03°
• γ: 90°
• Cell volume: 24702 ± 9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.186
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for significantly intense reflections: 0.255
• Weighted residual factors for all reflections included in the refinement: 0.2997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No