Information card for entry 4311635

Structure parameters

• Formula: C28 H32 In N5 O10
• Calculated formula: C28 H32 In N5 O10
• SMILES: [In]1234567[O]=C(NCc8ccccc8)C[N]5(CC[N]6(CC[N]7(CC(NCc5ccccc5)=[O]1)CC(=O)O4)CC(O3)=O)CC(=O)O2.O.O
• 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: 17.9189 ± 0.0003 Å
• b: 15.5385 ± 0.0003 Å
• c: 29.5594 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8230.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No