Information card for entry 7108760

Structure parameters

• Formula: C29 H35 N3 O6
• Calculated formula: C29 H35 N3 O6
• SMILES: O(c1c(CN2CCN(CC(N(=O)=O)(C2)c2ccccc2)Cc2c(OC)cc(OC)cc2)ccc(OC)c1)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: 8.8932 ± 0.0002 Å
• b: 19.1927 ± 0.0005 Å
• c: 15.3402 ± 0.0003 Å
• α: 90°
• β: 92.411 ± 0.002°
• γ: 90°
• Cell volume: 2616.02 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No