Information card for entry 7008254

Structure parameters

• Formula: C11 H24 Cl2 F N5 O2
• Calculated formula: C11 H24 Cl2 F N5 O2
• SMILES: C1(=O)C(C(=O)NCC[NH2+]CCNCC[NH2+]CCN1)F.[Cl-].[Cl-]
• Title of publication: Induction of B- to Z-DNA transition by copper and zinc complexes with C(15) substituted macrocyclic pentaaza ligands.
• Authors of publication: Spingler, Bernhard; Da Pieve, Chiara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 9
• Pages of publication: 1637 - 1643
• a: 9.2491 ± 0.0009 Å
• b: 9.9016 ± 0.001 Å
• c: 10.0535 ± 0.001 Å
• α: 82.753 ± 0.012°
• β: 82.007 ± 0.012°
• γ: 65.594 ± 0.011°
• Cell volume: 827.88 ± 0.16 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No