Information card for entry 2011071

Structure parameters

• Chemical name: Pentacarbonyl(pyridine-4-thione)tungsten (0)
• Formula: C10 H5 N O5 S W
• Calculated formula: C10 H5 N O5 S W
• SMILES: [W]([S]=c1cc[nH]cc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Pyridine‒pyridine π‒π stacking interactions in pentacarbonyl[pyridine-4(1<i>H</i>)-thione]tungsten(0)
• Authors of publication: Choi, Moon-Gun; Angelici, Robert J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 808 - 810
• a: 7.2267 ± 0.0006 Å
• b: 13.2561 ± 0.0011 Å
• c: 13.1906 ± 0.0011 Å
• α: 90°
• β: 99.189 ± 0.001°
• γ: 90°
• Cell volume: 1247.41 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes