Information card for entry 7207211

Structure parameters

• Formula: C20 H36 N4 O4 P2 S4
• Calculated formula: C20 H36 N4 O4 P2 S4
• SMILES: S=P(NC(=S)Nc1ccc(cc1)NC(=S)NP(OC(C)C)(OC(C)C)=S)(OC(C)C)OC(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: 7.697 ± 0.002 Å
• b: 8.166 ± 0.002 Å
• c: 12.5 ± 0.004 Å
• α: 73.39 ± 0.02°
• β: 79.86 ± 0.02°
• γ: 80.27 ± 0.02°
• Cell volume: 735.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No