Information card for entry 7108759

Structure parameters

• Formula: C20 H25 N3 O2
• Calculated formula: C20 H25 N3 O2
• SMILES: O=N(=O)C1(CN(CCN(C1)Cc1ccccc1)Cc1ccccc1)C
• Title of publication: Structure and stability of hexadentate complexes of ligands based on AAZTA for efficient PET labelling with gallium-68
• Authors of publication: Bradley P. Waldron; David Parker; Carsten Burchardt; Dmitry S. Yufit; Melanie Zimny; Frank Roesch
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 579
• a: 32.4876 ± 0.0013 Å
• b: 6.0545 ± 0.0002 Å
• c: 20.2683 ± 0.0008 Å
• α: 90°
• β: 111.467 ± 0.01°
• γ: 90°
• Cell volume: 3710.1 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No