Information card for entry 7719616

Structure parameters

• Formula: C32 H70 Ba2 N8 O27 Zn2
• Calculated formula: C32 H70 Ba2 N8 O27 Zn2
• 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: 8.9961 ± 0.0007 Å
• b: 43.831 ± 0.005 Å
• c: 12.7975 ± 0.0012 Å
• α: 90°
• β: 106.327 ± 0.006°
• γ: 90°
• Cell volume: 4842.7 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1277
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No