Information card for entry 4518071

Structure parameters

• Formula: C45 H72 N4 O3
• Calculated formula: C45 H72 N4 O3
• 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: 24.47 ± 0.002 Å
• b: 7.2574 ± 0.0007 Å
• c: 24.738 ± 0.002 Å
• α: 90°
• β: 96.321 ± 0.005°
• γ: 90°
• Cell volume: 4366.5 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No