Information card for entry 7033347

Structure parameters

• Formula: C26 H52 F12 N6 O12 S4
• Calculated formula: C26 H52 F12 N6 O12 S4
• SMILES: C1CCNCCC[NH2+]CCC[NH+]1CCCC[NH+]1CCCNCCC[NH2+]CCC1.C(F)(F)(S(=O)(=O)[O-])F.C(F)(S(=O)(=O)[O-])(F)F.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Mono- and dinuclear metal complexes containing the 1,5,9-triazacyclododecane ([12]aneN3) unit and their interaction with DNA.
• Authors of publication: Medina-Molner, Alfredo; Rohner, Melanie; Pandiarajan, Devaraj; Spingler, Bernhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3664 - 3672
• a: 10.3354 ± 0.0008 Å
• b: 17.2802 ± 0.0009 Å
• c: 11.904 ± 0.001 Å
• α: 90°
• β: 94.109 ± 0.01°
• γ: 90°
• Cell volume: 2120.6 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No