Information card for entry 4327600

Structure parameters

• Formula: C84 H112 La4 N16 O50
• Calculated formula: C84 H60 La4 N16 O50
• 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: 14.4473 ± 0.0016 Å
• b: 15.02 ± 0.003 Å
• c: 23.954 ± 0.002 Å
• α: 90°
• β: 101.01 ± 0.009°
• γ: 90°
• Cell volume: 5102.3 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No