Information card for entry 7014211

Structure parameters

• Formula: C33 H48 Cl2 Cu N6 O8
• Calculated formula: C33 H48 Cl2 Cu N6 O8
• SMILES: [Cu]12345[NH](C6CC([NH]1C[C@@H]([NH2]4)Cc1ccccc1)CC([NH]2C[C@@H]([NH2]5)Cc1ccccc1)C6)C[C@@H]([NH2]3)Cc1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Nickel(II), copper(II) and zinc(II) binding properties and cytotoxicity of tripodal, hexadentate tris(ethylenediamine)–analogue chelators.
• Authors of publication: Ye, Neng; Park, Gyungse; Przyborowska, Ann M.; Sloan, Paula E.; Clifford, Thomas; Bauer, Cary B.; Broker, Grant A.; Rogers, Robin D.; Ma, Rong; Torti, Suzy V.; Brechbiel, Martin W.; Planalp, Roy P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1304 - 1311
• a: 13.3903 ± 0.0011 Å
• b: 16.0536 ± 0.0012 Å
• c: 17.8755 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3842.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No