Information card for entry 4083297

Structure parameters

• Formula: C12 H25 B10 Co S2
• Calculated formula: C12 H25 B10 Co S2
• SMILES: [CH]1234[BH]567[B]89%10%11S[Co]%12%13%14%15(S[B]%16%17%188[BH]859[BH]516[CH]162[BH]2%16([BH]9%10%17[BH]312[BH]47%119)[BH]%18856)[c]1([c]%12([c]%15([c]%14([c]%131C)C)C)C)C
• 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: 11.6747 ± 0.0016 Å
• b: 12.9731 ± 0.0018 Å
• c: 26.144 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3959.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No