Information card for entry 7719614

Structure parameters

• Formula: C16 H28 Cd N4 O9
• Calculated formula: C16 H28 Cd N4 O9
• Title of publication: DOTA complexes with divalent zinc, cadmium and mercury: X-ray and solid-state NMR studies and solution isomerism.
• Authors of publication: Obuch, Jakub; Císařová, Ivana; Brus, Jiří; Hermann, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 44
• Pages of publication: 16535 - 16549
• a: 6.806 ± 0.0004 Å
• b: 11.343 ± 0.0005 Å
• c: 25.0311 ± 0.0013 Å
• α: 90°
• β: 95.702 ± 0.002°
• γ: 90°
• Cell volume: 1922.85 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0191
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No