Information card for entry 4344820

Structure parameters

• Formula: C42 H58 N9 O13 Sm
• Calculated formula: C42 H58 N9 O13 Sm
• SMILES: c12cccc3C(=O)NCC(C)(C)CNC(=O)c4cccc5O[Sm]678(O2)([O]=n13)([O]=n45)Oc1cccc(C(=O)NCC(C)(C)CNC(=O)c2cccc(O8)n2=[O]7)n1=[O]6.C[N+](C)(C)C.CCOCC
• Title of publication: Effects of Ligand Geometry on the Photophysical Properties of Photoluminescent Eu(III) and Sm(III) 1-Hydroxypyridin-2-one Complexes in Aqueous Solution.
• Authors of publication: Daumann, Lena J.; Tatum, David S.; Andolina, Christopher M.; Pacold, Joseph I.; D'Aléo, Anthony; Law, Ga-Lai; Xu, Jide; Raymond, Kenneth N.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 114 - 124
• a: 13.3434 ± 0.0017 Å
• b: 13.345 ± 0.003 Å
• c: 14.6758 ± 0.0018 Å
• α: 100.121 ± 0.002°
• β: 116.229 ± 0.002°
• γ: 91.793 ± 0.002°
• Cell volume: 2290.1 ± 0.7 ų
• Cell temperature: 137 ± 2 K
• Ambient diffraction temperature: 137 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No