Information card for entry 7718951

Structure parameters

• Formula: C36 H54 Cl3 Co N6 O12
• Calculated formula: C36 H54 Cl3 Co N6 O12
• Title of publication: Macrocyclic transition-metal parashift complexes for MRI at clinical and pre-clinical magnetic fields.
• Authors of publication: Rogers, Nicola J.; Ashok Kumar, Chowan; Alexander, Carlson; Bowdery, Daniel; Pavlovskaya, Galina; Harvey, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 28
• Pages of publication: 11036 - 11046
• a: 15.697 ± 0.002 Å
• b: 16.444 ± 0.002 Å
• c: 32.89 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8489.6 ± 1.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No