Information card for entry 4337494

Structure parameters

• Formula: C11 H18 Cl3 N3 O3
• Calculated formula: C11 H18 Cl3 N3 O3
• SMILES: ClCC(=O)NCC(CNC(=O)CCl)(CNC(=O)CCl)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: 7.9147 ± 0.0002 Å
• b: 11.1818 ± 0.0002 Å
• c: 9.5726 ± 0.0003 Å
• α: 90°
• β: 113.626 ± 0.003°
• γ: 90°
• Cell volume: 776.17 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No