Information card for entry 4304475

Structure parameters

• Chemical name: tris(diisobutyldithiocarbamato)(1,10-phenanthroline)praseodymium(III)
• Formula: C39 H62 N5 Pr S6
• Calculated formula: C39 H62 N5 Pr S6
• SMILES: [Pr]1234([S]=C(S1)N(CC(C)C)CC(C)C)([S]=C(S2)N(CC(C)C)CC(C)C)([n]1c2c5[n]3cccc5ccc2ccc1)[S]=C(N(CC(C)C)CC(C)C)S4
• 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: 24.2635 ± 0.0019 Å
• b: 11.0552 ± 0.0009 Å
• c: 17.7521 ± 0.0014 Å
• α: 90°
• β: 105.46 ± 0.001°
• γ: 90°
• Cell volume: 4589.5 ± 0.6 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: 0.0928
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No