Information card for entry 7016119

Structure parameters

• Formula: C19 H29 B10 Br Cl2 Ru S3
• Calculated formula: C19 H29 B10 Br Cl2 Ru S3
• SMILES: [Ru]12345678([B]9%10%11%12[BH]%13%14%15[BH]%16%17%18[BH]%19%20%21[BH]%22%23%17[BH]%17%14%16[BH]%14%10%13[BH]%10%139[BH]%19%22([BH]%23%17%14%10)[C]%12%21%13([C]%11%15%18%20S[C]2(=[CH2]1)c1ccc(Br)s1)S8)[c]1([cH]7[cH]6[c]5([cH]4[cH]31)C(C)C)C.C(Cl)Cl
• Title of publication: Reactivity of the 16e (p-cymene)Ru half-sandwich complex containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand towards diynes.
• Authors of publication: Xu, Zhi-Wei; Han, Lei; Ji, Cheng; Zhang, Rui; Shen, Xu-Jie; Yan, Hong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6992 - 6997
• a: 9.275 ± 0.003 Å
• b: 11.075 ± 0.003 Å
• c: 28.066 ± 0.008 Å
• α: 90°
• β: 92.059 ± 0.004°
• γ: 90°
• Cell volume: 2881.1 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No