Information card for entry 7037349

Structure parameters

• Formula: C28 H44 F6 N4 Ni O8 S2
• Calculated formula: C28 H44 F6 N4 Ni O8 S2
• SMILES: [Ni]123([OH2])([OH2])[N]4(CC[NH]1CCC[N]2(CC[NH]3CCC4)CC(F)(F)F)CC(F)(F)F.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• 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: 8.7262 ± 0.0003 Å
• b: 25.5904 ± 0.0015 Å
• c: 30.9247 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6905.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No