Information card for entry 4083298

Structure parameters

• Formula: C6 H14 B10 Co0 O2 S2
• Calculated formula: C6 H14 B10 O2 S2
• SMILES: S1[B]2345[B]678(SC=C1C(=O)OC)[BH]192[BH]2%103[CH]3%11%12[CH]%13%14%15[BH]%166([BH]657[BH]423[BH]%12%15%166)[BH]81%13[BH]9%10%11%14
• 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: 7.386 ± 0.003 Å
• b: 17.219 ± 0.006 Å
• c: 11.397 ± 0.004 Å
• α: 90°
• β: 95.628 ± 0.005°
• γ: 90°
• Cell volume: 1442.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.072
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No