Information card for entry 7110273

Structure parameters

• Formula: C18 H26 Gd N15 O10
• Calculated formula: C18 H12 Gd N15 O10
• SMILES: [Gd]123([O]=n4ccccc4c4nnnn14)([O]=n1ccccc1c1nnnn21)([O]=n1c(cccc1)c1n3nnn1)([OH2])[OH2].O.O.O.O.O
• Title of publication: Novel coordinating motifs for lanthanide(iii) ions based on 5-(2-pyridyl)tetrazole and 5-(2-pyridyl-1-oxide)tetrazole. Potential new contrast agentsElectronic supplementary information (ESI) available: chelate analytical data, crystal structure of Zn(2?)2, potentiometric titrations, and relaxivity plots. See http://www.rsc.org/suppdata/cc/b4/b401919a/
• Authors of publication: Facchetti, Antonio; Abbotto, Alessandro; Beverina, Luca; Bradamante, Silvia; Mariani, Palma; Stern, Charlotte L.; Marks, Tobin J.; Vacca, Alberto; Pagani, Giorgio A.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 15
• Pages of publication: 1770 - 1771
• a: 7.847 ± 0.003 Å
• b: 39.783 ± 0.007 Å
• c: 9.092 ± 0.003 Å
• α: 90°
• β: 96.5 ± 0.03°
• γ: 90°
• Cell volume: 2820.1 ± 1.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No