Information card for entry 7006633

Structure parameters

• Formula: B11 Cl H10 S
• Calculated formula: B11 Cl H10 S
• SMILES: Cl[B]1234[BH]567[BH]89%10[S]%11%12%13[BH]%1458[BH]58%11[BH]%11%15%12[BH]%129%13[BH]3%15([BH]28%11[BH]16%145)[BH]47%10%12
• Title of publication: New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin-orbit coupling for the 11B chemical shifts.
• Authors of publication: Machácek, Jan; Plesek, Jaromír; Holub, Josef; Hnyk, Drahomír; Vsetecka, Václav; Císarová, Ivana; Kaupp, Martin; Stíbr, Bohumil
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 8
• Pages of publication: 1024 - 1029
• a: 24.432 ± 0.002 Å
• b: 14.353 ± 0.004 Å
• c: 24.639 ± 0.003 Å
• α: 90°
• β: 108.599 ± 0.009°
• γ: 90°
• Cell volume: 8189 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No