Information card for entry 4311760

Structure parameters

• Chemical name: (tris(2-benzylaminoethyl)amine)-(thiosulfato-S)-copper(ii) methanol solvate
• Formula: C28 H40 Cu N4 O4 S2
• Calculated formula: C28 H40 Cu N4 O4 S2
• SMILES: [Cu]123(SS(=O)(=O)[O-])[N](CC[NH]1Cc1ccccc1)(CC[NH]2Cc1ccccc1)CC[NH]3Cc1ccccc1.OC
• 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: 16.1557 ± 0.0004 Å
• b: 14.1477 ± 0.0004 Å
• c: 26.5325 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6064.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No