Information card for entry 4128117

Structure parameters

• Formula: C177.5 H139.5 F4.5 I9 N49.25 O4.5 P4 S1.5 Zn6
• Calculated formula: C177.5 H136.5 F4.5 I9 N49.25 O4.5 P4 S1.5 Zn6
• 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: 21.166 ± 0.0004 Å
• b: 21.8072 ± 0.0004 Å
• c: 35.8636 ± 0.0007 Å
• α: 90.804 ± 0.002°
• β: 102.438 ± 0.002°
• γ: 104.311 ± 0.002°
• Cell volume: 15623.8 ± 0.6 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: 0.15
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.351
• Weighted residual factors for all reflections included in the refinement: 0.3638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No