Information card for entry 4126267

Structure parameters

• Formula: C243 H157.5 F48 Fe4 N31.5 O28 P S14
• Calculated formula: C233.602 H157.5 F19.806 Fe4 N26.801 O9.204 P S4.602
• Title of publication: Design Principles for the Optimization of Guest Binding in Aromatic-Paneled Fe(II)4L6 Cages.
• Authors of publication: Ronson, Tanya K.; Meng, Wenjing; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 28
• Pages of publication: 9698 - 9707
• a: 80.9755 ± 0.0012 Å
• b: 80.9755 ± 0.0012 Å
• c: 30.813 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 174973 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1851
• Residual factor for significantly intense reflections: 0.1574
• Weighted residual factors for significantly intense reflections: 0.3924
• Weighted residual factors for all reflections included in the refinement: 0.4215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.382
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No