Information card for entry 4128118

Structure parameters

• Formula: C196 H180 Fe4 N63 O37.17 P4.67 S4
• Calculated formula: C196 H138 Fe4 N63 O29.1667 P4.66667 S2
• Title of publication: Post-assembly Modification of Phosphine Cages Controls Host-Guest Behavior.
• Authors of publication: McTernan, Charlie T.; Ronson, Tanya K.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 17
• Pages of publication: 6837 - 6842
• a: 42.046 ± 0.0001 Å
• b: 42.046 ± 0.0001 Å
• c: 107.4786 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 164552 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.3225
• Weighted residual factors for all reflections included in the refinement: 0.3396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No