Information card for entry 4304473

Structure parameters

• Chemical name: tris(diisobutyldithiocarbamato)(1,10-phenanthroline)samarium(III).acetonitrile
• Formula: C41 H65 N6 S6 Sm
• Calculated formula: C41 H65 N6 S6 Sm
• SMILES: [Sm]1234(SC(=[S]3)N(CC(C)C)CC(C)C)([S]=C(S1)N(CC(C)C)CC(C)C)([S]=C(S2)N(CC(C)C)CC(C)C)[n]1c2c3[n]4cccc3ccc2ccc1.C(#N)C
• Title of publication: Luminescence of Ln(III) Dithiocarbamate Complexes (Ln = La, Pr, Sm, Eu, Gd, Tb, Dy)
• Authors of publication: Michelle D. Regulacio; Michele H. Pablico; Joan Acay Vasquez; Peter N. Myers; Stuart Gentry; Michael Prushan; Suk-Wah Tam-Chang; Sarah L. Stoll
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1512 - 1523
• a: 12.8048 ± 0.0017 Å
• b: 25.239 ± 0.003 Å
• c: 15.0158 ± 0.0019 Å
• α: 90°
• β: 95.679 ± 0.002°
• γ: 90°
• Cell volume: 4829 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No