Information card for entry 7719617

Structure parameters

• Formula: C32 H96 Ba2 Cd2 N8 O40
• Calculated formula: C32 H96 Ba2 Cd2 N8 O40
• 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: 14.6753 ± 0.0008 Å
• b: 15.63 ± 0.0009 Å
• c: 16.857 ± 0.001 Å
• α: 107.257 ± 0.002°
• β: 106.919 ± 0.002°
• γ: 108.312 ± 0.002°
• Cell volume: 3175.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0222
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No