Information card for entry 4311636

Structure parameters

• Formula: C30 H42 N5 O10 Y
• Calculated formula: C30 H42 N5 O10 Y
• SMILES: [Y]1234567([O]=C(NCc8ccccc8)C[N]5(CC[N]6(CC[N]7(CC(=[O]1)NCc1ccccc1)CC(=O)O4)CC(=O)O3)CC(=O)O2)[OH]C.OC
• Title of publication: Synthesis, Characterization, and Structures of Indium In(DTPA-BA2) and Yttrium Y(DTPA-BA2)(CH3OH) Complexes (BA = Benzylamine): Models for 111In- and 90Y-Labeled DTPA-Biomolecule Conjugates
• Authors of publication: Wen-Yuan Hsieh; Shuang Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6006 - 6014
• a: 10.488 ± 0.0002 Å
• b: 30.0779 ± 0.0008 Å
• c: 10.8938 ± 0.0003 Å
• α: 90°
• β: 103.032 ± 0.001°
• γ: 90°
• Cell volume: 3348.02 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.082
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No