Information card for entry 7015247

Structure parameters

• Formula: C20 H36 I2 N4 O2
• Calculated formula: C20 H36 I2 N4 O2
• SMILES: [N+]12(CCN3CCC[N+]4(CCN(CCC1)[C@@H]2[C@@H]34)C)Cc1ccccc1.O.O.[I-].[I-].[N+]12(CCN3CCC[N+]4(CCN(CCC1)[C@H]2[C@H]34)C)Cc1ccccc1.O.O.[I-].[I-]
• Title of publication: Challenges in chelating positron emitting copper isotopes: tailored synthesis of unsymmetric chelators to form ultra stable complexes.
• Authors of publication: Silversides, Jon D.; Smith, Rachel; Archibald, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 23
• Pages of publication: 6289 - 6297
• a: 16.4087 ± 0.0006 Å
• b: 10.9231 ± 0.0007 Å
• c: 13.3642 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2395.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No