Information card for entry 7021193

Structure parameters

• Formula: C8 H19 Cu N5 O6 S
• Calculated formula: C8 H19 Cu N5 O6 S
• SMILES: [Cu]123([S]4CC[NH]1CC[NH]2CC[NH]3CC4)ON(=O)=O.N(=O)(=O)[O-]
• Title of publication: Straightforward approach to efficient oxidative DNA cleaving agents based on Cu(ii) complexes of heterosubstituted cyclens.
• Authors of publication: Hormann, Jan; Perera, Chrischani; Deibel, Naina; Lentz, Dieter; Sarkar, Biprajit; Kulak, Nora
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 4357 - 4360
• a: 8.5321 ± 0.0016 Å
• b: 11.903 ± 0.002 Å
• c: 14.168 ± 0.003 Å
• α: 90°
• β: 94.368 ± 0.004°
• γ: 90°
• Cell volume: 1434.7 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0264
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No