Information card for entry 4335481

Structure parameters

• Formula: C28.5 H29 Cl2 N5 O5.5
• Calculated formula: C28 H27 Cl2 N5 O5
• SMILES: Clc1cc(ncc1)[C@@H]1N([C@@H]([C@@]2(CN(C[C@]1(C2=O)C(=O)OC)Cc1ncccc1)C(=O)OC)c1nccc(Cl)c1)C
• 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: 16.979 ± 0.008 Å
• b: 14.865 ± 0.007 Å
• c: 22.255 ± 0.01 Å
• α: 90°
• β: 103.1 ± 0.015°
• γ: 90°
• Cell volume: 5471 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No