Information card for entry 4335483

Structure parameters

• Formula: C30 H33 Cl2 Cu N5 O15
• Calculated formula: C30 H33 Cl2 Cu N5 O15
• SMILES: [Cu]1234([n]5c([C@@H]6[N]2([C@@H]([C@@]2(C[N]4(C[C@]6(C2=O)C(=O)OC)Cc2[n]3cccc2)C(=O)OC)c2[n]1ccc(OC)c2)C)cc(OC)cc5)OCl(=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: 8.38878 ± 0.00014 Å
• b: 19.2154 ± 0.0004 Å
• c: 20.5559 ± 0.0003 Å
• α: 90°
• β: 97.9315 ± 0.0015°
• γ: 90°
• Cell volume: 3281.79 ± 0.1 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No