Information card for entry 7037347

Structure parameters

• Formula: C14 H26 Cl2 F6 N4 Ni O8
• Calculated formula: C14 H26 Cl2 F6 N4 Ni O8
• SMILES: C1C[NH]2CCC[N]3([Ni]42[N]1(CC(F)(F)F)CCC[NH]4CC3)CC(F)(F)F.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[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: 8.2589 ± 0.0008 Å
• b: 8.5203 ± 0.0007 Å
• c: 9.2443 ± 0.0008 Å
• α: 71.903 ± 0.004°
• β: 68.416 ± 0.003°
• γ: 72.718 ± 0.003°
• Cell volume: 562.54 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No