Information card for entry 1544369

Structure parameters

• Formula: C60 H72 Br2 F48 I6 K2 N4 O12
• Calculated formula: C59.964 H72 Br2 F48 I6 K2 N4 O12
• Title of publication: Halogen bonded Borromean networks by design: topology invariance and metric tuning in a library of multi-component systems
• Authors of publication: Kumar, Vijith; Pilati, Tullio; Terraneo, Giancarlo; Meyer, Franck; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1801
• a: 11.727 ± 0.002 Å
• b: 11.727 Å
• c: 20.29 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2416.5 ± 0.5 ų
• Cell temperature: 127 ± 2 K
• Ambient diffraction temperature: 127 ± 2 K
• Number of distinct elements: 8
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No