Information card for entry 4337495

Structure parameters

• Formula: C16 H30 N6 O3
• Calculated formula: C16 H30 N6 O3
• SMILES: CC12CNC(=O)CNCC(CNCC(=O)NC1)(CNCC(=O)NC2)C
• Title of publication: Triamidetriamine bearing macrobicyclic and macrotricyclic ligands: potential applications in the development of copper-64 radiopharmaceuticals.
• Authors of publication: Tan, Kel Vin; Pellegrini, Paul A.; Skelton, Brian W.; Hogan, Conor F.; Greguric, Ivan; Barnard, Peter J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 468 - 477
• a: 15.9861 ± 0.0002 Å
• b: 14.9331 ± 0.0002 Å
• c: 15.0549 ± 0.0002 Å
• α: 90°
• β: 97.815 ± 0.001°
• γ: 90°
• Cell volume: 3560.56 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No