Information card for entry 2225194

Structure parameters

• Common name: THP-12-ane-N3 zinc nitrate monohydrate
• Chemical name: {1,5,9-Tris[(2<i>S</i>)-2-hydroxypropyl]-1,5,9-triazacyclododecane}zinc(II) dinitrate monohydrate
• Formula: C18 H41 N5 O10 Zn
• Calculated formula: C18 H41 N5 O10 Zn
• SMILES: [Zn]12345[OH][C@H](C[N]63CCC[N]4(CCC[N]5(CCC6)C[C@@H]([OH]2)C)C[C@@H]([OH]1)C)C.O.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: {1,5,9-Tris[(2<i>S</i>)-2-hydroxypropyl]-1,5,9-triazacyclododecane}zinc(II) dinitrate monohydrate
• Authors of publication: Strasser, Christoph E.; Sumani, Jimmy E. Y.; Raubenheimer, Helgard G.; Luckay, Robert C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: m327
• a: 10.1558 ± 0.001 Å
• b: 15.4883 ± 0.0015 Å
• c: 15.7498 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2477.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes