Information card for entry 4309602

Structure parameters

• Formula: C17 H16 N3 O3 Re S
• Calculated formula: C17 H16 N3 O3 Re S
• SMILES: [Re]12(SCC[N]2(Cc2[n]1cccc2)Cc1ncccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Thiol- and Thioether-Based Bifunctional Chelates for the {M(CO)3}+ Core (M = Tc, Re)
• Authors of publication: Neva Lazarova; John Babich; John Valliant; Paul Schaffer; Shelly James; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6763 - 6770
• a: 15.846 ± 0.002 Å
• b: 9.5722 ± 0.0012 Å
• c: 11.624 ± 0.0015 Å
• α: 90°
• β: 104.272 ± 0.002°
• γ: 90°
• Cell volume: 1708.7 ± 0.4 ų
• Cell temperature: 81 ± 2 K
• Ambient diffraction temperature: 81 ± 2 K
• Number of distinct elements: 6
• 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: 0.0197
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No