Information card for entry 4518075

Structure parameters

• Formula: C36 H45 F9 N4 O3
• Calculated formula: C36 H45 F9 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: 15.494 ± 0.0017 Å
• b: 15.494 ± 0.0017 Å
• c: 54.709 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11374 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No