Information card for entry 1565846

Structure parameters

• Formula: C54 H58 Cl3 O11 Rb
• Calculated formula: C54 H58 Cl3 O11 Rb
• SMILES: [Rb]1234([OH]c5c6cccc5Cc5c(O)c(ccc5)Cc5c([O-])c(ccc5)Cc5c(O)c(ccc5)Cc5c7[O]1CC[O]2CC[O]3CCOCCOCC[O]4c1c(cccc1C6)Cc7ccc5)[OH]C.C(Cl)(Cl)Cl
• 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: 13.44 ± 0.0003 Å
• b: 14.3933 ± 0.0003 Å
• c: 14.8036 ± 0.0003 Å
• α: 84.073 ± 0.001°
• β: 76.728 ± 0.001°
• γ: 62.777 ± 0.001°
• Cell volume: 2478.47 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No