Information card for entry 7709138

Structure parameters

• Formula: C23 H40 F12 N6 Ni O2 P2
• Calculated formula: C23 H40 F12 N6 Ni O2 P2
• SMILES: [Ni]12345[O]=C(NC(C)(C)C)C[N]63Cc3[n]2c(ccc3)C[N]4(CC[NH]5CC6)CC(=[O]1)NC(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 15.9022 ± 0.0006 Å
• b: 12.0154 ± 0.0004 Å
• c: 16.8911 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3227.4 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No