Information card for entry 7014033

Structure parameters

• Common name: Re(i)(2,4-Pyridinedicarboxylicacid)(water)(CO)3 x 2 H2O
• Chemical name: Re(I)(2,4-Pyridinedicarboxylicacid)(water)(CO)3 x 2 H2O
• Formula: C10 H10 N O10 Re
• Calculated formula: C10 H6 N O10 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2c(C(=O)O1)cc(C(=O)O)cc2)[OH2].O.O
• Title of publication: A new [2 + 1] mixed ligand concept based on [99(m)Tc(OH2)3(CO)3]+: a basic study.
• Authors of publication: Mundwiler, Stefan; Kündig, Monika; Ortner, Kirstin; Alberto, Roger
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1320 - 1328
• a: 10.3056 ± 0.0007 Å
• b: 23.3953 ± 0.001 Å
• c: 24.7252 ± 0.0016 Å
• α: 90°
• β: 98.38 ± 0.008°
• γ: 90°
• Cell volume: 5897.7 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No