Information card for entry 4083304

Structure parameters

• Formula: C10 H16 B10 S2
• Calculated formula: C10 H16 B10 S2
• SMILES: [B]12345[BH]678[BH]9%102[BH]2%11%12[BH]%13%14%15[BH]%161([BH]1%17%13[BH]46%16[CH]481[BH]7%10%11[CH]%12%15%174)[B]392%14SC(=CS5)c1ccccc1
• 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: 13.4987 ± 0.0012 Å
• b: 15.7269 ± 0.0014 Å
• c: 7.9422 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1686.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No