Information card for entry 7207215

Structure parameters

• Formula: C25 H26 Cl2 N4 O4 S2
• Calculated formula: C25 H26 Cl2 N4 O4 S2
• SMILES: S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1.ClCCl
• 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: 8.307 ± 0.003 Å
• b: 16.535 ± 0.006 Å
• c: 20.361 ± 0.007 Å
• α: 90°
• β: 105.04 ± 0.02°
• γ: 90°
• Cell volume: 2700.9 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No