Information card for entry 4134765

Structure parameters

• Formula: C106 H136 F12 Ir4 N4 O26 S4
• Calculated formula: C96 H108 F12 Ir4 N4 O22 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: 21.999 ± 0.004 Å
• b: 18.835 ± 0.004 Å
• c: 27.602 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11437 ± 4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No