Information card for entry 7006170

Structure parameters

• Formula: C5 H19 B9 S
• Calculated formula: C5 H19 B9 S
• SMILES: [BH]1234[BH]567[B]891(C)[BH]1%102[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: 12.493 ± 0.0002 Å
• b: 12.1073 ± 0.0004 Å
• c: 16.4857 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2493.57 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No