Information card for entry 2008231

Structure parameters

• Chemical name: Sodium Aquo(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato)holmium(III) Tetrahydrate.
• Formula: C16 H34 Ho N4 Na O13
• Calculated formula: C16 H34 Ho N4 Na O13
• SMILES: [Ho]1234567(OC(=O)C[N]84CC[N]5(CC(=O)O1)CC[N]6(CC(=O)O2)CC[N]7(CC(=O)O3)CC8)[OH2].[Na+].O.O.O.O
• Title of publication: A holmium complex of a macrocyclic ligand (DOTA) and its isostructural europium analogue
• Authors of publication: Benetollo, Franco; Bombieri, Gabriella; Aime, Silvio; Botta, Mauro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 353 - 356
• a: 8.735 ± 0.002 Å
• b: 9.093 ± 0.002 Å
• c: 15.64 ± 0.003 Å
• α: 82.94 ± 0.03°
• β: 85.85 ± 0.02°
• γ: 81.76 ± 0.02°
• Cell volume: 1218.2 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No