Information card for entry 4126268

Structure parameters

• Formula: C270.67 H204 As4.67 F48 Fe4 N27.33 O13.33 S6.67
• Calculated formula: C270.667 H204 As4.6666 F48 Fe4 N27.3334 O13.3336 S6.6668
• Title of publication: Design Principles for the Optimization of Guest Binding in Aromatic-Paneled Fe(II)4L6 Cages.
• Authors of publication: Ronson, Tanya K.; Meng, Wenjing; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 28
• Pages of publication: 9698 - 9707
• a: 42.055 ± 0.0017 Å
• b: 16.872 ± 0.0007 Å
• c: 42.2649 ± 0.0018 Å
• α: 90°
• β: 98.284 ± 0.001°
• γ: 90°
• Cell volume: 29676 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1439
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.3109
• Weighted residual factors for all reflections included in the refinement: 0.337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No