Information card for entry 4515212

Structure parameters

• Formula: C45 H72 N4 Nd O4 P
• Calculated formula: C45 H72 N4 Nd O4 P
• SMILES: [Nd]123456(O[N]3(c3c(C[N]6(Cc6ccccc6[N]4(O1)C(C)(C)C)Cc1ccccc1[N]5(O2)C(C)(C)C)cccc3)C(C)(C)C)[O]=P(CCCC)(CCCC)CCCC
• 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: 11.5283 ± 0.0007 Å
• b: 12.1595 ± 0.0008 Å
• c: 16.8509 ± 0.001 Å
• α: 86.866 ± 0.002°
• β: 85.925 ± 0.002°
• γ: 76.097 ± 0.002°
• Cell volume: 2285.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No