Information card for entry 4518073

Structure parameters

• Formula: C57 H69 N7 O3
• Calculated formula: C57 H69 N7 O3
• SMILES: ON(c1c(CN(Cc2cc(ccc2N(O)C(C)(C)C)c2ccccc2)Cc2cc(ccc2N(O)C(C)(C)C)c2ccccc2)cc(cc1)c1ccccc1)C(C)(C)C.N#CC.N#CC.N#CC
• Title of publication: Understanding Molecular Factors That Determine Performance in the Rare Earth (TriNOx) Separations System
• Authors of publication: Cole, Bren E.; Cheisson, Thibault; Nelson, Joshua J. M.; Higgins, Robert F.; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2020
• a: 13.7629 ± 0.0016 Å
• b: 13.7728 ± 0.0017 Å
• c: 15.5782 ± 0.0018 Å
• α: 66.403 ± 0.006°
• β: 77.303 ± 0.006°
• γ: 75.695 ± 0.006°
• Cell volume: 2597.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0495
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No