Information card for entry 7037350

Structure parameters

• Formula: C14 H32 Cl2 F6 N4 O2
• Calculated formula: C14 H32 Cl2 F6 N4 O2
• SMILES: C1N(CC(F)(F)F)CCC[NH2+]CCN(CCC[NH2+]C1)CC(F)(F)F.[Cl-].O.[Cl-].O
• Title of publication: Nickel(ii) complexes of N-CH2CF3 cyclam derivatives as contrast agents for (19)F magnetic resonance imaging.
• Authors of publication: Blahut, Jan; Hermann, Petr; Gálisová, Andrea; Herynek, Vít; Císařová, Ivana; Tošner, Zdeněk; Kotek, Jan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 474 - 478
• a: 9.5863 ± 0.0006 Å
• b: 9.4059 ± 0.0007 Å
• c: 11.7418 ± 0.0008 Å
• α: 90°
• β: 105.367 ± 0.002°
• γ: 90°
• Cell volume: 1020.88 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No