Information card for entry 7107233

Structure parameters

• Formula: C40 H37 Cu2 N9 O14
• Calculated formula: C40 H37 Cu2 N9 O14
• SMILES: [Cu]12([O]3[Cu]45([n]6c7c8[n]4cccc8ccc7ccc6)(OC(=O)C[NH]5CC3=O)ON(=O)=O)([n]3cccc4ccc5c([n]1ccc5)c34)[n]1cccc3c1c1[n]2cccc1cc3.O=N(=O)[O-].O.O.O.O
• Title of publication: Potent and Selective Inhibition of T-cell Protein Tyrosine Phosphatase(TCPTP) by a Dinuclear Copper(II) Complex
• Authors of publication: Caixia Yuan; Miaoli Zhu; Qingming Wang; Liping Lu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1153
• a: 12.509 ± 0.002 Å
• b: 15.315 ± 0.003 Å
• c: 21.513 ± 0.003 Å
• α: 90°
• β: 95.696 ± 0.003°
• γ: 90°
• Cell volume: 4101 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1383
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No