Information card for entry 4312116

Structure parameters

• Chemical name: fac-[tricarbonyl(ethylendiamine-N-acetato-N'-aceticacid)rhenium(I)] monohydrate Isomer A
• Formula: C9 H13 N2 O8 Re
• Calculated formula: C9 H13 N2 O8 Re
• SMILES: [Re]12([NH](CC(=O)O2)CC[NH]1CC(=O)O)(C#[O])(C#[O])C#[O].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: 7.457 ± 0.0009 Å
• b: 10.7509 ± 0.0012 Å
• c: 16.7389 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No