Information card for entry 4337496

Structure parameters

• Formula: C17 H30 N6 O3
• Calculated formula: C17 H30 N6 O3
• SMILES: O=C1NCC2(CNC(=O)CN3CCN(CC(=O)NC2)CCN(C1)CC3)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: 10.337 ± 0.002 Å
• b: 15.943 ± 0.003 Å
• c: 10.759 ± 0.002 Å
• α: 90°
• β: 94.84 ± 0.03°
• γ: 90°
• Cell volume: 1766.8 ± 0.6 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: 0.0403
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No