Information card for entry 7207210

Structure parameters

• Formula: C20 H36 N4 O4 P2 S4
• Calculated formula: C20 H36 N4 O4 P2 S4
• SMILES: O(P(=S)(NC(=S)Nc1cc(ccc1)NC(=S)NP(OC(C)C)(OC(C)C)=S)OC(C)C)C(C)C
• Title of publication: Thiophosphorylated bis-thioureas for competitive bulk liquid membrane transport of some metal ions
• Authors of publication: Babashkina, Maria G.; Safin, Damir A.; Robeyns, Koen; Brzuszkiewicz, Anna; Kozlowski, Henryk; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 1324
• a: 23.695 ± 0.009 Å
• b: 8.371 ± 0.003 Å
• c: 15.078 ± 0.006 Å
• α: 90°
• β: 98.54 ± 0.04°
• γ: 90°
• Cell volume: 2958 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No