Information card for entry 7126788

Structure parameters

• Formula: C50 H68 N12 O3
• Calculated formula: C50 H68 N12 O3
• SMILES: [nH]1c2C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c1cc2)(C)C)cc6)(C)CCCCn1nnc(c1)c1cc(ccc1)c1nnn(c1)CCCC3)cc5)(C)C)cc4)C.N(C=O)(C)C.N(C=O)(C)C.O
• 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: 10.454 ± 0.0004 Å
• b: 11.2457 ± 0.0005 Å
• c: 22.6586 ± 0.0009 Å
• α: 77.86 ± 0.002°
• β: 79.348 ± 0.002°
• γ: 82.174 ± 0.002°
• Cell volume: 2546.2 ± 0.18 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.09 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No