Information card for entry 7037572

Structure parameters

• Chemical name: Gd-EDTA
• Formula: C10 H28 Gd N2 Na O16
• Calculated formula: C10 H28 Gd N2 Na O16
• SMILES: [Gd]12345(OC(=O)C[N]4(CC[N]5(CC(=O)O2)CC(=O)O3)CC(=O)O1)([OH2])([OH2])[OH2].[Na+].O.O.O.O.O
• Title of publication: Observation of unusual slow-relaxation of the magnetisation in a Gd-EDTA chelate.
• Authors of publication: Holmberg, Rebecca J.; Ho, Le Tuan Anh; Ungur, Liviu; Korobkov, Ilia; Chibotaru, Liviu F.; Murugesu, Muralee
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20321 - 20325
• a: 12.0641 ± 0.0004 Å
• b: 19.327 ± 0.0006 Å
• c: 18.6758 ± 0.0006 Å
• α: 90°
• β: 108.733 ± 0.0013°
• γ: 90°
• Cell volume: 4123.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0577
• 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: No