Information card for entry 4312117

Structure parameters

• Chemical name: fac-[tricarbonyl(ethylendiamine-N-acetato-N'-aceticacid)rhenium(I)] Isomer B
• Formula: C9 H11 N2 O7 Re
• Calculated formula: C9 H11 N2 O7 Re
• SMILES: [Re]12([NH](CC(=O)O2)CC[NH]1CC(=O)O)(C#[O])(C#[O])C#[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: 8.4263 ± 0.0009 Å
• b: 10.7633 ± 0.0011 Å
• c: 13.0962 ± 0.0014 Å
• α: 90°
• β: 98.101 ± 0.002°
• γ: 90°
• Cell volume: 1175.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No