Information card for entry 2229889

Structure parameters

• Chemical name: (Benzenecarbothioamide-κ<i>S</i>)pentacarbonyltungsten(0)
• Formula: C12 H7 N O5 S W
• Calculated formula: C12 H7 N O5 S W
• SMILES: [W]([S]=C(c1ccccc1)N)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: (Benzenecarbothioamide-κ<i>S</i>)pentacarbonyltungsten(0)
• Authors of publication: Merniz, Salah; Mokhtari, Mahiedine; Bouacida, Sofiane; Ouahab, Lahcène; Mousser, Abdelhamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m429 - m430
• a: 7.311 ± 0.001 Å
• b: 19.567 ± 0.002 Å
• c: 20.342 ± 0.001 Å
• α: 90°
• β: 91.85 ± 0.01°
• γ: 90°
• Cell volume: 2908.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes