Information card for entry 7709137

Structure parameters

• Formula: C15 H24 Cl2 N6 Ni O10
• Calculated formula: C15 H24 Cl2 N6 Ni O10
• SMILES: [Ni]12345[n]6c7cccc6C[N]1(CC[NH]2CC[N]3(C7)CC(N)=[O]5)CC(N)=[O]4.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Stable and inert macrocyclic cobalt(II) and nickel(II) complexes with paraCEST response.
• Authors of publication: Pérez-Lourido, Paulo; Madarasi, Enikő; Antal, Fanni; Esteban-Gómez, David; Wang, Gaoji; Angelovski, Goran; Platas-Iglesias, Carlos; Tircsó, Gyula; Valencia, Laura
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 1580 - 1593
• a: 10.2809 ± 0.0006 Å
• b: 10.4879 ± 0.0006 Å
• c: 11.4557 ± 0.0007 Å
• α: 66.997 ± 0.002°
• β: 78.831 ± 0.002°
• γ: 85.433 ± 0.002°
• Cell volume: 1115.45 ± 0.12 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 115.92 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: 0.0334
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No