Information card for entry 4340478

Structure parameters

• Formula: C12 H28 N2 P2 S6
• Calculated formula: C12 H28 N2 P2 S6
• SMILES: P1(=S)(SCCS1)N=P1([S-])SCCS1.[NH+](CC)(C(C)C)C(C)C
• 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: 11.95 ± 0.0002 Å
• b: 9.3645 ± 0.0003 Å
• c: 19.1773 ± 0.0006 Å
• α: 90°
• β: 100.133 ± 0.002°
• γ: 90°
• Cell volume: 2112.58 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No