Information card for entry 7005885

Structure parameters

• Formula: C28 H35 Cl2 Cu N3 O13 S
• Calculated formula: C28 H35 Cl2 Cu N3 O13 S
• SMILES: [Cu]12(Cl)[N](CCS[C@@H]3O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)COC(=O)C)(Cc3[n]1cccc3)Cc1[n]2cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Asymmetric sulfur atom coordination in a copper(II) dipicolylamine (DPA) complex with a thioglycoside ligand.
• Authors of publication: Sugai, Yuko; Fujii, Shoko; Fujimoto, Tomomi; Yano, Shigenobu; Mikata, Yuji
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 33
• Pages of publication: 3705 - 3709
• a: 8.9194 ± 0.0002 Å
• b: 12.9185 ± 0.0005 Å
• c: 29.3079 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3377 ± 0.2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No