Information card for entry 7125647

Structure parameters

• Formula: C42 H48 B1.5 F6 N6 O9
• Calculated formula: C42 H48 B1.5 F6 N6 O9
• 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: 12.961 ± 0.003 Å
• b: 19.32 ± 0.004 Å
• c: 20.237 ± 0.004 Å
• α: 90°
• β: 93.98 ± 0.03°
• γ: 90°
• Cell volume: 5055.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.2805
• Residual factor for significantly intense reflections: 0.2412
• Weighted residual factors for significantly intense reflections: 0.576
• Weighted residual factors for all reflections included in the refinement: 0.6016
• Goodness-of-fit parameter for all reflections included in the refinement: 2.254
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No