Information card for entry 1565848

Structure parameters

• Formula: C53 H55 Cl3 Cs2 O11
• Calculated formula: C53 H55 Cl3 Cs2 O11
• 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: 13.166 ± 0.005 Å
• b: 31.338 ± 0.012 Å
• c: 14.278 ± 0.005 Å
• α: 90°
• β: 117.28 ± 0.02°
• γ: 90°
• Cell volume: 5236 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No