Information card for entry 2242069

Structure parameters

• Chemical name: <i>fac</i>-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>')rhenium(I)
• Formula: C8 H9 N2 O3 Re S2
• Calculated formula: C8 H9 N2 O3 Re S2
• SMILES: [Re]1([S]=C(S1)N(C)C)([N]#CC)(C#[O])(C#[O])C#[O]
• Title of publication: <i>fac</i>-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>')rhenium(I): crystal structure and Hirshfeld surface analysis
• Authors of publication: Tan, Sang Loon; Lee, See Mun; Heard, Peter J.; Halcovitch, Nathan R.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 213 - 218
• a: 5.7442 ± 0.0001 Å
• b: 7.5022 ± 0.0001 Å
• c: 14.6644 ± 0.0002 Å
• α: 91.496 ± 0.001°
• β: 95.517 ± 0.001°
• γ: 102.371 ± 0.001°
• Cell volume: 613.708 ± 0.016 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0165
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.0352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes