Information card for entry 4327081

Structure parameters

• Formula: C14 H8 N O9 Re
• Calculated formula: C14 H8 N O9 Re
• SMILES: [Re]1(OC(=O)c2[n]1c1ccccc1c(c2)C(=O)O)(C#[O])(C#[O])(C#[O])[OH2].O
• Title of publication: Tuning the Reactivity in Classic Low-Spin d6 Rhenium(I) Tricarbonyl Radiopharmaceutical Synthon by Selective Bidentate Ligand Variation (L,L'-Bid; L,L'=N,N', N,O, and O,O' Donor Atom Sets) in fac-[Re(CO)3(L,L'-Bid)(MeOH)]n Complexes
• Authors of publication: Marietjie Schutte; Gerdus Kemp; Hendrik G. Visser; Andreas Roodt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12486 - 12498
• a: 14.843 ± 0.005 Å
• b: 13.975 ± 0.005 Å
• c: 7.46 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.701 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1520.5 ± 1.3 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: 0.0499
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No