Information card for entry 4508322

Structure parameters

• Formula: C36 H36 K2 O15
• Calculated formula: C36 H36 K2 O15
• SMILES: [K]123([OH2])[O](CC(=[O]1)O)c1c4Cc(ccc5)c6[O]7CC(=O)O[K]87[O](CC(=O)O8)c7c(cccc7Cc1ccc4)Cc1cccc(c1[O]2CC(=[O]3)O)Cc56.O.O
• Title of publication: Formation of Calix[4]arene-Based Supramolecular Gels Triggered by K+and Rb+: Exemplification of a Structure‒Property Relationship
• Authors of publication: Hwang, Doomi; Lee, Eunji; Jung, Jong Hwa; Lee, Shim Sung; Park, Ki-Min
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 4177
• a: 12.3744 ± 0.0003 Å
• b: 17.4418 ± 0.0005 Å
• c: 16.2582 ± 0.0005 Å
• α: 90°
• β: 94.469 ± 0.002°
• γ: 90°
• Cell volume: 3498.37 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No