Information card for entry 4130474

Structure parameters

• Formula: C384 H286 F72 Fe8 Mo12 N75 O100.5 S32
• Calculated formula: C381.05 H270.35 F62.9 Fe8 Mo12 N74.9999 O91.65 S13.3
• Title of publication: Subtle Ligand Modification Inverts Guest Binding Hierarchy in M(II)8L6 Supramolecular Cubes.
• Authors of publication: Ramsay, William J.; Rizzuto, Felix J.; Ronson, Tanya K.; Caprice, Kenji; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 23
• Pages of publication: 7264 - 7267
• a: 28.1822 ± 0.0015 Å
• b: 28.6098 ± 0.0015 Å
• c: 38.033 ± 0.002 Å
• α: 72.136 ± 0.003°
• β: 72.82 ± 0.002°
• γ: 66.502 ± 0.002°
• Cell volume: 26235 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2894
• Weighted residual factors for all reflections included in the refinement: 0.3219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No