Information card for entry 7018193

Structure parameters

• Formula: C10 H23 N2 O2 P S2
• Calculated formula: C10 H23 N2 O2 P S2
• SMILES: S=P(OC(C)C)(NC(=S)NC(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: 8.7411 ± 0.0004 Å
• b: 9.4953 ± 0.0004 Å
• c: 10.2409 ± 0.0005 Å
• α: 94.511 ± 0.002°
• β: 99.974 ± 0.002°
• γ: 94.849 ± 0.002°
• Cell volume: 830.37 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0811
• 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