Information card for entry 7712138

Structure parameters

• Formula: C8 H18 Cu N4 O6 S2
• Calculated formula: C8 H18 Cu N4 O6 S2
• SMILES: [Cu]123([S]4CC[S]1CC[NH]3CC[NH]2CC4)ON(=O)=O.O=N(=O)[O-]
• Title of publication: Experimental and computational investigation of heteroatom substitution in nucleolytic Cu(II) cyclen complexes for balancing stability and redox activity.
• Authors of publication: Hormann, Jan; Verbitsky, Olga; Zhou, Xiaoyu; Battistella, Beatrice; van der Meer, Margarete; Sarkar, Biprajit; Zhao, Cunyuan; Kulak, Nora
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 3176 - 3187
• a: 9.1896 ± 0.0002 Å
• b: 12.3669 ± 0.0003 Å
• c: 12.9821 ± 0.0003 Å
• α: 90°
• β: 100.151 ± 0.001°
• γ: 90°
• Cell volume: 1452.28 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No