Information card for entry 7208811

Structure parameters

• Formula: C159 H160.5 F16 I4 N9.5 O16
• Calculated formula: C158.999 H160.5 F15.9996 I3.9999 N9.5 O15.9999
• Title of publication: The quest for a molecular capsule assembled via halogen bonds
• Authors of publication: Aakeröy, Christer B.; Rajbanshi, Arbin; Metrangolo, Pierangelo; Resnati, Giuseppe; Parisi, Melchiorre F.; Desper, John; Pilati, Tullio
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6366
• a: 18.758 ± 0.003 Å
• b: 19.828 ± 0.003 Å
• c: 22.558 ± 0.003 Å
• α: 100.106 ± 0.01°
• β: 98.682 ± 0.01°
• γ: 110.342 ± 0.009°
• Cell volume: 7538 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.3358
• Residual factor for significantly intense reflections: 0.2076
• Weighted residual factors for significantly intense reflections: 0.4356
• Weighted residual factors for all reflections included in the refinement: 0.476
• Goodness-of-fit parameter for all reflections included in the refinement: 2.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No