Information card for entry 7709136

Structure parameters

• Formula: C15 H28 Co F12 N6 O4 P2
• Calculated formula: C15 H28 Co F12 N6 O4 P2
• SMILES: [Co]12345([n]6c7cccc6C[N]1(CC[NH]2CC[N]3(C7)CC(N)=[O]5)CC(N)=[O]4)[OH2].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].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: 10.4836 ± 0.0007 Å
• b: 19.3332 ± 0.0013 Å
• c: 13.532 ± 0.0009 Å
• α: 90°
• β: 99.614 ± 0.002°
• γ: 90°
• Cell volume: 2704.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No