Information card for entry 4515209

Structure parameters

• Formula: C39 H63 N7 Nd O4 P
• Calculated formula: C39 H63 N7 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(N(C)C)(N(C)C)N(C)C
• 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: 11.9949 ± 0.0005 Å
• b: 18.6326 ± 0.0008 Å
• c: 18.9129 ± 0.0008 Å
• α: 90°
• β: 94.109 ± 0.002°
• γ: 90°
• Cell volume: 4216.1 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No