Information card for entry 4301206

Structure parameters

• Formula: C20 H46 Cl2 K N5 Nd O15.5
• Calculated formula: C20 H45 Cl2 K N5 Nd O15.5
• Title of publication: Lanthanide(III) Complexes of Pyridine-N-Oxide Analogues of DOTA in Solution and in the Solid State. A New Kind of Isomerism in Complexes of DOTA-like Ligands
• Authors of publication: Miloslav Polášek; Jan Kotek; Petr Hermann; Ivana Císařová; Koen Binnemans; Ivan Lukeš
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 466 - 475
• a: 9.1639 ± 0.0002 Å
• b: 12.5348 ± 0.0004 Å
• c: 16.6075 ± 0.0006 Å
• α: 68.911 ± 0.0014°
• β: 76.426 ± 0.002°
• γ: 87.844 ± 0.002°
• Cell volume: 1727.87 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No