Information card for entry 4083306

Structure parameters

• Formula: C10 H15 B10 F S2
• Calculated formula: C10 H15 B10 F S2
• SMILES: S1C=C(S[B]2345[BH]678[CH]9%10%11[CH]%12%13%14[BH]%15%169[BH]9%17%12[BH]%12%18%13[BH]6%10%14[BH]27%12[B]139%18[BH]4%15%17[BH]58%11%16)c1ccccc1F
• Title of publication: Synthesis of Boron-Fused 1,4-Dithiin via Cobalt-Mediated Disulfuration of Alkyne at theo-Carborane-9,12-dithiolate Unit
• Authors of publication: Zhang, Xiaolei; Zou, Xiaodong; Yan, Hong
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2661
• a: 7.3896 ± 0.0012 Å
• b: 12.286 ± 0.002 Å
• c: 19.193 ± 0.003 Å
• α: 90°
• β: 107.397 ± 0.006°
• γ: 90°
• Cell volume: 1662.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2439
• Weighted residual factors for all reflections included in the refinement: 0.2549
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No