Information card for entry 7018194

Structure parameters

• Formula: C13 H22 N3 O2 P S2
• Calculated formula: C13 H22 N3 O2 P S2
• SMILES: P(=S)(OC(C)C)(OC(C)C)NC(=S)NCc1ncccc1
• 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: 7.6949 ± 0.0008 Å
• b: 17.153 ± 0.002 Å
• c: 13.2985 ± 0.0013 Å
• α: 90°
• β: 90.175 ± 0.01°
• γ: 90°
• Cell volume: 1755.3 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No