Information card for entry 7126789

Structure parameters

• Formula: C53 H80 N12 O5 S
• Calculated formula: C53 H80 N12 O5 S
• Title of publication: Benzenebistriazole-strapped calix[4]pyrrole: a neutral anion receptor with CH and NH donor groups that exhibits high sulfate binding affinity and selectivity in aqueous solutions.
• Authors of publication: He, Ying-Chun; Yan, Yan-Mei; Tong, Hong-Bo; Ren, Zhen-Xing; Wang, Jun-Hong; Zhang, Yong-Bin; Chao, Jian-Bin; Wang, Meng-Liang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 65
• Pages of publication: 9364 - 9367
• a: 14.1432 ± 0.0007 Å
• b: 19.0048 ± 0.0009 Å
• c: 21.5747 ± 0.0011 Å
• α: 90°
• β: 99.75 ± 0.002°
• γ: 90°
• Cell volume: 5715.3 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 5
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2444
• Weighted residual factors for all reflections included in the refinement: 0.2695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No