Information card for entry 4128188

Structure parameters

• Formula: C104 H134 N7 Nd O9
• Calculated formula: C104 H134 N7 Nd O9
• SMILES: [Nd]123456(Oc7c(cc(c8[o+]c9c([n]4c78)c(O1)c(cc9C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c4[n]5c5c(O2)c(cc(c5[o+]c4c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c2[n]6c4c(O3)c(cc(c4[o+]c2c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Synthesis and Characterization of Tris-chelate Complexes for Understanding f-Orbital Bonding in Later Actinides.
• Authors of publication: Galley, Shane S.; Pattenaude, Scott A.; Gaggioli, Carlo Alberto; Qiao, Yusen; Sperling, Joseph M.; Zeller, Matthias; Pakhira, Srimanta; Mendoza-Cortes, Jose L; Schelter, Eric J.; Albrecht-Schmitt, Thomas E; Gagliardi, Laura; Bart, Suzanne C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2356 - 2366
• a: 14.4599 ± 0.0002 Å
• b: 26.1103 ± 0.0004 Å
• c: 25.9352 ± 0.0005 Å
• α: 90°
• β: 100.694 ± 0.0014°
• γ: 90°
• Cell volume: 9621.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No