Information card for entry 1565847

Structure parameters

• Formula: C55 H53 Cl9 Cs O10
• Calculated formula: C55 H53 Cl9 Cs O10
• Title of publication: Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)
• Authors of publication: Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 43 - 48
• a: 13.1773 ± 0.0015 Å
• b: 20.344 ± 0.002 Å
• c: 22.581 ± 0.003 Å
• α: 90°
• β: 106.172 ± 0.003°
• γ: 90°
• Cell volume: 5814 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No