Information card for entry 4515215

Structure parameters

• Formula: C39 H60 Dy N4 O4 P
• Calculated formula: C39 H60 Dy N4 O4 P
• SMILES: [Dy]12345(O[N]3(c3c(CN(Cc6ccccc6[N]4(O1)C(C)(C)C)Cc1ccccc1[N]5(O2)C(C)(C)C)cccc3)C(C)(C)C)[O]=P(CC)(CC)CC
• Title of publication: Phosphoryl-Ligand Adducts of Rare Earth-TriNOx Complexes: Systematic Studies and Implications for Separations Chemistry
• Authors of publication: Cheisson, Thibault; Cole, Bren E.; Manor, Brian C.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 4993
• a: 16.1024 ± 0.0004 Å
• b: 13.8935 ± 0.0004 Å
• c: 17.4194 ± 0.0005 Å
• α: 90°
• β: 93.326 ± 0.001°
• γ: 90°
• Cell volume: 3890.48 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0238
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No