Information card for entry 7124760

Structure parameters

• Formula: C116 H66 N2 O2
• Calculated formula: C116 H66.0002 N1.9998 O2
• Title of publication: Endohedrally functionalised porous organic cages.
• Authors of publication: Burgun, Alexandre; Valente, Peter; Evans, Jack D.; Huang, David M.; Sumby, Christopher J.; Doonan, Christian J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 57
• Pages of publication: 8850 - 8853
• a: 39.28 ± 0.006 Å
• b: 39.28 ± 0.006 Å
• c: 39.78 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 61377 ± 18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.263
• Weighted residual factors for all reflections included in the refinement: 0.2806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No