Information card for entry 7006169

Structure parameters

• Formula: C5 H19 B9 S
• Calculated formula: C5 H19 B9 S
• SMILES: [BH]1234[BH]567[BH]891[B]1%102(C)[BH]2%113[BH]345[BH]45%11[B]%102([CH]91[CH]68[BH]735[H]4)[S](C)C
• Title of publication: Dimethylsulfide-dicarbaborane chemistry. Isolation and characterisation of isomers [9-(SMe2)-nido-7,8-C2B9H10-X-Me] (where X = 1, 2, 3 and 4) and some related compounds. An unusual skeletal rearrangement.
• Authors of publication: Grüner, Bohumír; Holub, Josef; Plesek, Jaromír; Stíbr, Bohumil; Thornton-Pett, Mark; Kennedy, John D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 42
• Pages of publication: 4859 - 4865
• a: 6.6537 ± 0.0001 Å
• b: 22.479 ± 0.0003 Å
• c: 8.8645 ± 0.0001 Å
• α: 90°
• β: 109.717 ± 0.0007°
• γ: 90°
• Cell volume: 1248.12 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No