Information card for entry 4309603

Structure parameters

• Formula: C22 H21 Br2 N3 O6 Re2 S
• Calculated formula: C22 H21 Br2 N3 O6 Re2 S
• SMILES: [Re]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)CC[S]([Re](Br)(Br)(C#[O])(C#[O])C#[O])CC)(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: 11.2217 ± 0.0007 Å
• b: 19.7326 ± 0.0012 Å
• c: 12.3746 ± 0.0007 Å
• α: 90°
• β: 100 ± 0.001°
• γ: 90°
• Cell volume: 2698.5 ± 0.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 7
• 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: 0.1091
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No