Information card for entry 7125645

Structure parameters

• Formula: C38 H52 N6 O6
• Calculated formula: C38 H52 N6 O6
• Title of publication: Crown ether-appended calix[2]triazolium[2]arene as a macrocyclic receptor for the recognition of the H₂PO₄^- anion.
• Authors of publication: Cho, Jihee; Verwilst, Peter; Kang, Minjung; Pan, Jia-Lin; Sharma, Amit; Hong, Chang Seop; Kim, Jong Seung; Kim, Sanghee
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 1038 - 1041
• a: 10.4036 ± 0.0002 Å
• b: 19.888 ± 0.0004 Å
• c: 18.5228 ± 0.0004 Å
• α: 90°
• β: 103.284 ± 0.002°
• γ: 90°
• Cell volume: 3729.95 ± 0.13 ų
• Cell temperature: 292 ± 3 K
• Ambient diffraction temperature: 292 ± 3 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: 0.071
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No