Information card for entry 4327236

Structure parameters

• Formula: C22 H46 N11 O17 Yb
• Calculated formula: C22 H46 N11 O17 Yb
• SMILES: C1[N]23CC4=[O][Yb]567892[N](CC[N]6(CC3)CC(N)=[O]9)(CC[N]5(C1)CC(N)=[O]8)CC(=[O]7)NCCOCCOCCN4.O.N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-]
• Title of publication: A Bridge to Coordination Isomer Selection in Lanthanide(III) DOTA-tetraamide Complexes
• Authors of publication: Jeff Vipond; Mark Woods; Piyu Zhao; Gyula Tircsó; Jimin Ren; Simon G. Bott; Doug Ogrin; Garry E. Kiefer; Zoltan Kovacs; A. Dean Sherry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2584 - 2595
• a: 10.775 ± 0.0015 Å
• b: 10.775 ± 0.0015 Å
• c: 27.882 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2803.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0496
• Goodness-of-fit parameter for all reflections: 1.125
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No