Information card for entry 7709139

Structure parameters

• Formula: C23 H40 Co F12 N6 O2 P2
• Calculated formula: C23 H40 Co F12 N6 O2 P2
• SMILES: [Co]12345[n]6c7cccc6C[N]1(CC[NH]2CC[N]3(C7)CC(NC(C)(C)C)=[O]5)CC(NC(C)(C)C)=[O]4.[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: 11.7343 ± 0.0011 Å
• b: 33.137 ± 0.003 Å
• c: 17.0102 ± 0.0017 Å
• α: 90°
• β: 90.496 ± 0.003°
• γ: 90°
• Cell volume: 6614 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0792
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No