Information card for entry 4122866

Structure parameters

• Formula: C256 H172.5 F48 Fe4 N24.5 P8
• Calculated formula: C256 H172.5 F48 Fe4 N24.5 P8
• Title of publication: Pyrene-Edged Fe(II)4L6 Cages Adaptively Reconfigure During Guest Binding.
• Authors of publication: Ronson, Tanya K.; League, Aaron B.; Gagliardi, Laura; Cramer, Christopher J.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15615 - 15624
• a: 24.4345 ± 0.0015 Å
• b: 25.6731 ± 0.0016 Å
• c: 28.6611 ± 0.0017 Å
• α: 82.922 ± 0.003°
• β: 66.366 ± 0.004°
• γ: 72.449 ± 0.003°
• Cell volume: 15704.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2795
• Weighted residual factors for all reflections included in the refinement: 0.3111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No