Information card for entry 4312118

Structure parameters

• Chemical name: fac-[tricarbonyl(ethylendiamine-N-acetato)rhenium(I)] monohydrate
• Formula: C7 H11 N2 O6 Re
• Calculated formula: C7 H11 N2 O6 Re
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])[NH](CC(=O)O2)CC[NH2]1.O
• Title of publication: Complexes Having the fac-{M(CO)3}+ Core (M = Tc, Re) Useful in Radiopharmaceuticals: X-ray and NMR Structural Characterization and Density Functional Calculations of Species Containing Two sp3 N Donors and One sp3 O Donor
• Authors of publication: Malgorzata Lipowska; Renzo Cini; Gabriella Tamasi; Xiaolong Xu; Andrew T. Taylor; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7774 - 7783
• a: 7.077 ± 0.0002 Å
• b: 19.0905 ± 0.0005 Å
• c: 8.2382 ± 0.0002 Å
• α: 90°
• β: 90.608 ± 0.001°
• γ: 90°
• Cell volume: 1112.95 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No