Information card for entry 4132698

Structure parameters

• Formula: C48 H66 Cl6 Co3 F18 N18 O6
• Calculated formula: C48 H64 Cl6 Co3 F18 N18 O6
• SMILES: c1cc2C[N]34CC[N]56Cc7cc[nH][n]7[Co]746([n]2[nH]1)[O]=C(NCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C[N]7(CC5)CC3.C(#N)C.[Cl-].Cl[Co](Cl)([Cl-])[Cl-].O.c1cc2C[N]34CC[N]56Cc7cc[nH][n]7[Co]746([n]2[nH]1)[N](CC5)(CC3)CC(NCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)=[O]7.N#CC.[Cl-].O
• Title of publication: ¹⁹F PARASHIFT Probes for Magnetic Resonance Detection of H₂O₂ and Peroxidase Activity.
• Authors of publication: Yu, Meng; Bouley, Bailey S.; Xie, Da; Enriquez, José S; Que, Emily L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 33
• Pages of publication: 10546 - 10552
• a: 18.1594 ± 0.0013 Å
• b: 7.9412 ± 0.0004 Å
• c: 47.787 ± 0.004 Å
• α: 90°
• β: 90.245 ± 0.006°
• γ: 90°
• Cell volume: 6891.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1717
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No