Information card for entry 4128189

Structure parameters

• Formula: C104 H134 N7 O9 Sm
• Calculated formula: C104 H134 N7 O9 Sm
• SMILES: [Sm]123456([n]7c8c(c(cc(c8[o+]c8c(cc(c(O2)c78)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O1)([n]1c2c(c(cc(c2[o+]c2c(cc(c(c12)O6)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O5)[n]1c2c(O3)c(C(C)(C)C)cc(c2[o+]c2c(cc(c(O4)c12)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: 14.4338 ± 0.0007 Å
• b: 26.3116 ± 0.0012 Å
• c: 25.959 ± 0.0012 Å
• α: 90°
• β: 100.947 ± 0.002°
• γ: 90°
• Cell volume: 9679.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0533
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No