Information card for entry 7208810

Structure parameters

• Chemical name: AR-ZZ4 pentyl 4-pyridyl cavitand, 1,4-I2-F4-benzene
• Formula: C88 H82 F8 I4 N6 O8
• Calculated formula: C88 H82 F8 I4 N6 O8
• 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: 12.3175 ± 0.0005 Å
• b: 13.2596 ± 0.0006 Å
• c: 25.4769 ± 0.0011 Å
• α: 88.893 ± 0.002°
• β: 88.152 ± 0.002°
• γ: 79.98 ± 0.002°
• Cell volume: 4095 ± 0.3 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: 0.0806
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No