Information card for entry 4134761

Structure parameters

• Formula: C109 H152 B20 Cl2 Ir4 N8 O5 S4
• Calculated formula: C100 H126 B20 Ir4 N8 O S4
• Title of publication: Dihydrogen Bond Interaction Induced Separation of Hexane Isomers by Self-Assembled Carborane Metallacycles.
• Authors of publication: Cui, Peng-Fei; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 16.121 ± 0.0012 Å
• b: 20.2886 ± 0.0017 Å
• c: 19.1144 ± 0.0015 Å
• α: 90°
• β: 101.203 ± 0.004°
• γ: 90°
• Cell volume: 6132.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.33
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No