Information card for entry 4335482

Structure parameters

• Formula: C31 H39 N5 O10
• Calculated formula: C31 H39 N5 O10
• SMILES: O=C([O-])[C@]12[C@@H]3N([C@@H]([C@](CN(C1)Cc1nccc(OC)c1)([C@@]2(O)[n+]1c3cc(OC)cc1)C(=O)OC)c1nccc(OC)c1)C.OC.O.O=C([O-])[C@@]12[C@H]3N([C@H]([C@@](CN(C1)Cc1nccc(OC)c1)([C@]2(O)[n+]1c3cc(OC)cc1)C(=O)OC)c1nccc(OC)c1)C.OC.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: 21.953 ± 0.009 Å
• b: 12.135 ± 0.006 Å
• c: 22.342 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5952 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No