Information card for entry 1556875

Structure parameters

• Formula: C311.2 H387.9 B90.2 F18 Fe4 N55.5 O36 S6
• Calculated formula: C303 H387.9 B98.4 F18 Fe4 N55.5 O36 S6
• Title of publication: Reversible reduction drives anion ejection and C60 binding within an FeII4L6 cage
• Authors of publication: Lu, Zhenpin; Ronson, Tanya K.; Nitschke, Jonathan R.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1097 - 1101
• a: 33.357 ± 0.0002 Å
• b: 32.3478 ± 0.0003 Å
• c: 45.8124 ± 0.0003 Å
• α: 90°
• β: 102.32 ± 0.001°
• γ: 90°
• Cell volume: 48294.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.103
• Weighted residual factors for significantly intense reflections: 0.2631
• Weighted residual factors for all reflections included in the refinement: 0.2822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No