Information card for entry 7034141

Structure parameters

• Formula: C10 H21 B9 O4 S3 W
• Calculated formula: C10 H21 B9 O4 S3 W
• SMILES: [W]1([S](C)[C]234[BH]567[BH]89%10[BH]%1125[BH]258[BH]8%129[BH]96%10[B]6%12([S](C)C)([BH]28[C]4%115[S]1C)[BH]379[H]6)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Tungsten carbonyl σ-complexes with charge-compensated nido-carboranyl thioether ligands.
• Authors of publication: Timofeev, Sergey V.; Zhidkova, Olga B.; Mosolova, Elena M.; Sivaev, Igor B.; Godovikov, Ivan A.; Suponitsky, Kyrill Yu; Starikova, Zoya A.; Bregadze, Vladimir I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6449 - 6456
• a: 7.3013 ± 0.0008 Å
• b: 45.559 ± 0.005 Å
• c: 12.7794 ± 0.0014 Å
• α: 90°
• β: 91.404 ± 0.002°
• γ: 90°
• Cell volume: 4249.7 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No