Information card for entry 4087107

Structure parameters

• Formula: C6 H20 B9 S Tl
• Calculated formula: C6 H20 B9 S Tl
• SMILES: [S](C)(C)[B]1234[Tl]5[BH]671[C]18([C]9%10(C)[BH]%11%128[BH]861[BH]137[BH]3%118[BH]6%10%12[BH]259[BH]4136)C
• Title of publication: Polyhedral Rearrangements in the Complexes of Rhodium and Iridium with Isomeric Carborane Anions [7,8-Me2-X-SMe2-7,8-nido-C2B9H8]− (X = 9 and 10)
• Authors of publication: Vinogradov, Mikhail M.; Nelyubina, Yulia V.; Pavlov, Alexander A.; Novikov, Valentin V.; Shvydkiy, Nikita V.; Kudinov, Alexander R.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 791
• a: 9.3844 ± 0.0014 Å
• b: 10.7779 ± 0.0017 Å
• c: 14.414 ± 0.002 Å
• α: 90°
• β: 108.81 ± 0.003°
• γ: 90°
• Cell volume: 1380 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No