Information card for entry 4335486

Structure parameters

• Formula: C27 H31 N5 O5
• Calculated formula: C27 H31 N5 O5
• SMILES: O=C(OC)[C@@]12[C@H](N([C@H]([C@@](CN(C1)CC#C)(C2O)C(=O)OC)c1ncccc1)C)c1ncccc1.N#CC
• 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: 11.578 ± 0.006 Å
• b: 11.877 ± 0.005 Å
• c: 17.871 ± 0.008 Å
• α: 90°
• β: 96.096 ± 0.012°
• γ: 90°
• Cell volume: 2444 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No