Information card for entry 4083305

Structure parameters

• Formula: C10 H15 B10 F S2
• Calculated formula: C10 H15 B10 F S2
• SMILES: S1[B]2345[B]678(SC=C1c1ccc(F)cc1)[BH]192[BH]2%104[BH]4%113[CH]3%122[CH]2%13%14[BH]61([BH]172[BH]584[BH]%11%12%141)[BH]9%103%13
• 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: 7.1833 ± 0.0014 Å
• b: 11.771 ± 0.002 Å
• c: 19.299 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No