Information card for entry 7034137

Structure parameters

• Formula: C6 H21 B9 S3
• Calculated formula: C6 H21 B9 S3
• SMILES: S(C)[C]123[BH]456[BH]789[BH]%10%114[BH]4%129[BH]9%138[BH]157[BH]3%13[B]1%129([S](C)C)[BH]%114([C]26%10SC)[H]1
• 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: 9.5559 ± 0.0007 Å
• b: 12.9988 ± 0.001 Å
• c: 12.8588 ± 0.0009 Å
• α: 90°
• β: 111.61 ± 0.001°
• γ: 90°
• Cell volume: 1484.99 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No