Information card for entry 2212186

Structure parameters

• Chemical name: Tricarbonyl[tris(pyrazol-1-yl)methanesulfonato-κ^3^N,N',N"]rhenium(I) acetone solvate
• Formula: C16 H15 N6 O7 Re S
• Calculated formula: C16 H15 N6 O7 Re S
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3ccc[n]3C([n]3ccc[n]13)([n]1ccc[n]21)S(=O)(=O)[O-].C(=O)(C)C
• Title of publication: Tricarbonyl[tris(pyrazol-1-yl)methanesulfonato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']rhenium(I) acetone solvate
• Authors of publication: Kunz, Peter; Kurz, Philipp; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m363 - m364
• a: 8.961 ± 0.0006 Å
• b: 8.9726 ± 0.0006 Å
• c: 14.3248 ± 0.0011 Å
• α: 80.455 ± 0.009°
• β: 84.444 ± 0.009°
• γ: 70.235 ± 0.008°
• Cell volume: 1067.87 ± 0.14 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes