Information card for entry 7125646

Structure parameters

• Formula: C40 H54 N6 O8
• Calculated formula: C40 H54 N6 O8
• 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: 9.699 ± 0.0019 Å
• b: 19.243 ± 0.004 Å
• c: 21.345 ± 0.004 Å
• α: 90°
• β: 94.14 ± 0.03°
• γ: 90°
• Cell volume: 3973.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1445
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.3457
• Weighted residual factors for all reflections included in the refinement: 0.3798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.424
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No