Information card for entry 7018197

Structure parameters

• Formula: C15 H23 N2 O4 P S2
• Calculated formula: C15 H23 N2 O4 P S2
• SMILES: P(=S)(NC(=S)Nc1c(cccc1)C(=O)OC)(OC(C)C)OC(C)C
• Title of publication: N-(Diisopropylthiophosphoryl)-N'-(R)-thioureas: synthesis, characterization, crystal structures and competitive bulk liquid membrane transport of some metal ions.
• Authors of publication: Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 3223 - 3232
• a: 7.7008 ± 0.0009 Å
• b: 20.249 ± 0.003 Å
• c: 12.5512 ± 0.0017 Å
• α: 90°
• β: 95.99 ± 0.006°
• γ: 90°
• Cell volume: 1946.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No