Information card for entry 4327607

Structure parameters

• Formula: C21 H25 Lu N4 O11
• Calculated formula: C21 H25 Lu N4 O11
• SMILES: [Lu]123456(OC(=O)c7[n]3c(C[N]6(Cc3[n]4c(ccc3)C(=O)O1)Cc1[n]5c(ccc1)C(=O)O2)ccc7)[OH2].O.O.O.O
• Title of publication: Solid-State and Solution Properties of the Lanthanide Complexes of a New Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an Improved Relaxation Efficiency
• Authors of publication: Yann Bretonnière; Marinella Mazzanti; Jacques Pécaut; Frank A. Dunand; André E. Merbach
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6737 - 6745
• a: 10.3001 ± 0.0004 Å
• b: 16.2687 ± 0.0007 Å
• c: 14.682 ± 0.0006 Å
• α: 90°
• β: 102.299 ± 0.001°
• γ: 90°
• Cell volume: 2403.79 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No