Information card for entry 7125644

Structure parameters

• Formula: C36 H48 N6 O5
• Calculated formula: C36 H48 N6 O5
• 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: 10.423 ± 0.0003 Å
• b: 20.3482 ± 0.0007 Å
• c: 17.1498 ± 0.0007 Å
• α: 90°
• β: 106.795 ± 0.004°
• γ: 90°
• Cell volume: 3482.1 ± 0.2 ų
• Cell temperature: 292.8 ± 0.3 K
• Ambient diffraction temperature: 292.8 ± 0.3 K
• Number of distinct elements: 4
• 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: 0.0901
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No