Information card for entry 4311763

Structure parameters

• Chemical name: (tris(2-aminoethyl)amine)-(thiosulfato-S)-copper(II) hydrate
• Formula: C6 H20 Cu N4 O4 S2
• Calculated formula: C6 H20 Cu N4 O4 S2
• SMILES: [Cu]123([NH2]CC[N]3(CC[NH2]1)CC[NH2]2)SS(=O)(=O)[O-].O
• Title of publication: Synthesis, Characterization, and Structures of Copper(II)-Thiosulfate Complexes Incorporating Tripodal Tetraamine Ligands
• Authors of publication: Adam J. Fischmann; Andrew C. Warden; Jay Black; Leone Spiccia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6568 - 6578
• a: 10.894 ± 0.002 Å
• b: 10.053 ± 0.002 Å
• c: 12.238 ± 0.002 Å
• α: 90°
• β: 102.36 ± 0.03°
• γ: 90°
• Cell volume: 1309.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No