Information card for entry 4128119

Structure parameters

• Formula: C228.5 H186.75 F13.5 I8.5 N53 Ni5.1 O9 P4 S4.5
• Calculated formula: C228.5 H186.75 F13.5 I8.5 N53 Ni5.1 O9 P4 S4.5
• 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: 21.1855 ± 0.0002 Å
• b: 24.1723 ± 0.0002 Å
• c: 33.8253 ± 0.0003 Å
• α: 89.961 ± 0.001°
• β: 84.215 ± 0.001°
• γ: 65.895 ± 0.001°
• Cell volume: 15715.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2854
• Weighted residual factors for all reflections included in the refinement: 0.3003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No