Information card for entry 4518077

Structure parameters

• Formula: C40 H50 F9 N4 Nd O4
• Calculated formula: C39.9996 H49.9992 F9 N4 Nd O4
• 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: 14.5759 ± 0.0013 Å
• b: 14.5759 ± 0.0013 Å
• c: 12.1484 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2235.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No