Information card for entry 4340476

Structure parameters

• Formula: C6 H13 N P2 S6
• Calculated formula: C6 H13 N P2 S6
• SMILES: S1P(SCC1)(=S)N(P1(SCCS1)=S)CC
• Title of publication: Novel Cu(I)-Selective Chelators Based on a Bis(phosphorothioyl)amide Scaffold.
• Authors of publication: Amir, Aviran; Ezra, Alon; Shimon, Linda J. W.; Fischer, Bilha
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 7901
• a: 8.2348 ± 0.0004 Å
• b: 16.6337 ± 0.0008 Å
• c: 10.4261 ± 0.0005 Å
• α: 90°
• β: 106.102 ± 0.002°
• γ: 90°
• Cell volume: 1372.09 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0262
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No