Information card for entry 4126658

Structure parameters

• Formula: C17 H29 Cl Co2 N7 Na O21.19 P2
• Calculated formula: C17 H29 Cl Co2 N7 Na O21.194 P2
• SMILES: c12c3cc(cc1C[N]14CC(=[O][Co]564([O]2[Co]247([N](C3)(CC(=[O]2)N)CC(=[O]4)N)OP(=O)(O5)C(P(O6)(O7)=O)Cl)[O]=C(N)C1)N)N(=O)=O.O.O.O.O.O.O.O.O.O.[Na+]
• Title of publication: Ratiometric pH Imaging with a Co(II)2 MRI Probe via CEST Effects of Opposing pH Dependences.
• Authors of publication: Thorarinsdottir, Agnes E.; Du, Kang; Collins, James H. P.; Harris, T. David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 9.1331 ± 0.0009 Å
• b: 16.6578 ± 0.0017 Å
• c: 22.867 ± 0.002 Å
• α: 90°
• β: 93.543 ± 0.005°
• γ: 90°
• Cell volume: 3472.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No