Information card for entry 4345786

Structure parameters

• Formula: C20 H30 F6 N6 Ni O9 S2
• Calculated formula: C20 H30 F6 N6 Ni O9 S2
• SMILES: [Ni]12345[O]6CCOCC[N]2(CC[O]1CC[N]3(CC6)Cc1[n]5cc[nH]1)Cc1[n]4cc[nH]1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Imidazole-Appended Macrocyclic Complexes of Fe(II), Co(II), and Ni(II) as ParaCEST Agents.
• Authors of publication: Burns, Patrick J.; Cox, Jordan M.; Morrow, Janet R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4546 - 4555
• a: 20.3644 ± 0.0009 Å
• b: 13.3889 ± 0.0006 Å
• c: 22.213 ± 0.0009 Å
• α: 90°
• β: 110.909 ± 0.0012°
• γ: 90°
• Cell volume: 5657.7 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No