Information card for entry 4312822

Structure parameters

• Formula: C22 H39 In N6 O11
• Calculated formula: C22 H39 In N6 O11
• SMILES: [In]12OC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O1)CC(=O)O2)CC(=O)Nc1ccc(N)cc1.O.O.O.O
• Title of publication: Synthesis, Characterization, and X-ray Crystal Structure of In(DOTA-AA) (AA = p-Aminoanilide): A Model for 111In-Labeled DOTA-Biomolecule Conjugates
• Authors of publication: Shuang Liu; Zhengjie He; Wen-Yuan Hsieh; Phillip E. Fanwick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8831 - 8837
• a: 9.3412 ± 0.0002 Å
• b: 23.4757 ± 0.0007 Å
• c: 13.0486 ± 0.0004 Å
• α: 90°
• β: 108.596 ± 0.0015°
• γ: 90°
• Cell volume: 2712.04 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No