Information card for entry 1559031

Structure parameters

• Formula: C218 H159 F48 Fe10 N49 O32 S16
• Calculated formula: C218 H159 F48 Fe10 N49 O32 S16
• Title of publication: Oxidation triggers guest dissociation during reorganization of an FeII4L6 twisted parallelogram
• Authors of publication: Plajer, Alex J.; Rizzuto, Felix; von Krbek, Larissa K. S.; Gisbert, Yohan; Martínez-Agramunt, Víctor; Nitschke, Jonathan
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 26.651 ± 0.005 Å
• b: 27.05 ± 0.005 Å
• c: 36.959 ± 0.007 Å
• α: 90°
• β: 98.81 ± 0.03°
• γ: 90°
• Cell volume: 26330 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.1492
• Weighted residual factors for significantly intense reflections: 0.3261
• Weighted residual factors for all reflections included in the refinement: 0.3409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No