Information card for entry 4083303

Structure parameters

• Formula: C14 H20 B10 Fe O0 S2
• Calculated formula: C14 H20 B10 Fe S2
• SMILES: [Fe]12345678([c]9(C%10=CS[B]%11%12%13%14[B]%15%16%17(S%10)[BH]%10%18%12[BH]%12%19%11[CH]%11%20%21[CH]%22%23%24[BH]%16%10([BH]%10%17%22[BH]%16%13%15[BH]%14%12%11[BH]%21%24%10%16)[BH]%18%19%20%23)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]6[cH]5[cH]71
• 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: 10.9615 ± 0.0007 Å
• b: 14.6213 ± 0.0009 Å
• c: 11.9299 ± 0.0008 Å
• α: 90°
• β: 94.688 ± 0.001°
• γ: 90°
• Cell volume: 1905.6 ± 0.2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No