Information card for entry 7059855

Structure parameters

• Formula: C6 H22 B9 N S
• Calculated formula: C6 H22 B9 N S
• SMILES: S(C)[C]123[BH]456[BH]789[BH]%1014[BH]147[BH]7%118[BH]859[BH]5%11([BH]47([CH]2%101)[H]5)[B]368[N](C)(C)C
• 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: 8.9801 ± 0.0011 Å
• b: 10.0922 ± 0.0012 Å
• c: 14.8274 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1343.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No