Information card for entry 4327547

Structure parameters

• Formula: C13 H15 N2 O3 Re S
• Calculated formula: C13 H15 N2 O3 Re S
• SMILES: [Re]12(SCC[N]2(Cc2[n]1cccc2)CC)(C#[O])(C#[O])C#[O]
• Title of publication: N-(2-Mercaptoethyl)picolylamine as a Diaminomonothiolate Ligand for the "fac-[Re(CO)3]+" Core
• Authors of publication: Daniel J. Kramer; Alan Davison; William M. Davis; Alun G. Jones
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6181 - 6183
• a: 7.2999 ± 0.0004 Å
• b: 14.9969 ± 0.0008 Å
• c: 13.5499 ± 0.0008 Å
• α: 90°
• β: 97.724 ± 0.001°
• γ: 90°
• Cell volume: 1469.93 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No