Information card for entry 7718952

Structure parameters

• Formula: C36 H50 Cl4 Cu N8 O17
• Calculated formula: C36 H54 Cl4 Cu N8 O18
• 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: 11.458 ± 0.0002 Å
• b: 12.5503 ± 0.0002 Å
• c: 16.0052 ± 0.0002 Å
• α: 85.088 ± 0.001°
• β: 83.003 ± 0.001°
• γ: 76.627 ± 0.001°
• Cell volume: 2218.55 ± 0.06 ų
• Cell temperature: 100.05 ± 0.16 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No