Information card for entry 7107339

Structure parameters

• Formula: C14 H28 F9 N3 O9 S3
• Calculated formula: C14 H28 F9 N3 O9 S3
• SMILES: C1CC[NH2+]CCC[NH2+]CCC[NH+]1CC.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: When two metal centres are needed instead of one: exclusive induction of Z-DNA by dinuclear metal complexes
• Authors of publication: Alfredo Medina-Molner; Bernhard Spingler
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1961
• a: 8.6228 ± 0.0002 Å
• b: 20.3707 ± 0.0004 Å
• c: 15.0841 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2649.56 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No