Information card for entry 4335484

Structure parameters

• Formula: C24 H31 Cl2 Cu N5 O13
• Calculated formula: C24 H31 Cl2 Cu N5 O13
• SMILES: [Cu]1234[n]5c([C@@H]6[N]2([C@@H]([C@@]2(C[N]4(C[C@]6(C2O)C(=O)OC)CC[NH2]3)C(=O)OC)c2[n]1cccc2)C)cccc5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET)
• Authors of publication: Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8131 - 8143
• a: 8.40533 ± 0.00015 Å
• b: 10.48012 ± 0.00017 Å
• c: 16.5858 ± 0.0003 Å
• α: 88.7476 ± 0.0013°
• β: 83.8956 ± 0.0014°
• γ: 88.9353 ± 0.0014°
• Cell volume: 1452.2 ± 0.04 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No