Information card for entry 7059856

Structure parameters

• Formula: C13 H25 B9 Cl3 N O5 S2 W
• Calculated formula: C13 H25 B9 Cl3 N O5 S2 W
• SMILES: [W]([S](C)[C]123[C]45(SC)[BH]678[BH]9%10%11[BH]%121([BH]1%139[BH]96%10[B]58([N](C)(C)C)[BH]519[BH2]3%12%13[H]5)[BH]247%11)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
• Title of publication: Tungsten carbonyl σ-complexes with C-thioethers based on 9-Me3N-7,8-C2B9H11
• Authors of publication: Timofeev, Sergey V.; Prikaznova, Elena A.; Zhidkova, Olga B.; Druzina, Anna A.; Starikova, Zoya A.; Suponitsky, Kyrill Y.; Godovikov, Ivan A.; Sivaev, Igor B.; Bregadze, Vladimir I.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 13934 - 13938
• a: 8.7839 ± 0.0006 Å
• b: 24.7066 ± 0.0016 Å
• c: 12.4515 ± 0.0008 Å
• α: 90°
• β: 98.531 ± 0.001°
• γ: 90°
• Cell volume: 2672.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.055
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No