Information card for entry 2241621

Structure parameters

• Chemical name: <i>fac</i>-Aquatricarbonyl[(<i>S</i>)-valinato-\ κ^2^<i>N</i>,<i>O</i>]rhenium(I)
• Formula: C8 H12 N O6 Re
• Calculated formula: C8 H12 N O6 Re
• SMILES: [Re]1(OC(=O)[C@@H]([NH2]1)C(C)C)([OH2])(C#[O])(C#[O])C#[O]
• Title of publication: Crystal structure of <i>fac</i>-aquatricarbonyl[(<i>S</i>)-valinato-κ^2^<i>N</i>,<i>O</i>]rhenium(I)
• Authors of publication: Piletska, Kseniia O.; Domasevitch, Kostiantyn V.; Shtemenko, Alexander V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 590 - 592
• a: 7.1229 ± 0.0005 Å
• b: 7.2913 ± 0.0007 Å
• c: 22.6098 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1174.24 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes