Information card for entry 7718956

Structure parameters

• Formula: C27 H36 Cl2 N6 Ni O8
• Calculated formula: C27 H36 Cl2 N6 Ni O8
• 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: 14.8189 ± 0.0007 Å
• b: 11.8401 ± 0.0005 Å
• c: 33.4481 ± 0.0015 Å
• α: 90°
• β: 91.67 ± 0.002°
• γ: 90°
• Cell volume: 5866.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.1103
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No