Information card for entry 7125595

Structure parameters

• Formula: C160 H174 F3 Fe4 N28 O51 S12.5
• Calculated formula: C72 H48 F1.52 Fe2 N12 O18 S6.25
• Title of publication: Encapsulation, storage and controlled release of sulfur hexafluoride from a metal-organic capsule.
• Authors of publication: Riddell, Imogen A.; Smulders, Maarten M. J.; Clegg, Jack K.; Nitschke, Jonathan R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 1
• Pages of publication: 457 - 459
• a: 33.788 ± 0.012 Å
• b: 33.788 ± 0.007 Å
• c: 39.938 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 39486 ± 18 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.1596
• Residual factor for significantly intense reflections: 0.1335
• Weighted residual factors for significantly intense reflections: 0.3527
• Weighted residual factors for all reflections included in the refinement: 0.369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.343
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No