Information card for entry 4303563

Structure parameters

• Common name: [C12H12N2O5ReS][C2F3O2]
• Formula: C14 H12 F3 N2 O7 Re S
• Calculated formula: C14 H12 F3 N2 O7 Re S
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccccc3C[S]2C[C@@H](C(=O)O)[NH2]1.C(=O)(C(F)(F)F)[O-]
• Title of publication: Investigation of the Coordination Interactions of S-(Pyridin-2-ylmethyl)-l-Cysteine Ligands with M(CO)3+ (M = Re, 99mTc)
• Authors of publication: Haiyang He; Jennifer E. Morley; Brendan Twamley; Ryan H. Groeneman; Dejan-Krešimir Bučǎr; Leonard R. MacGillivray; Paul D. Benny
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10625 - 10634
• a: 8.2755 ± 0.0003 Å
• b: 10.7053 ± 0.0004 Å
• c: 20.7099 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.73 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0177
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No