Information card for entry 2225225

Structure parameters

• Common name: Hexa-acetonitrile ruthenium(II) bis(hexabromocarboranate) acetonitrile solvate
• Chemical name: Hexakis(acetonitrile-κ<i>N</i>)ruthenium(II) bis(hexabromocarbadodecaborate) acetonitrile solvate
• Formula: C16 H33 B22 Br12 N7 Ru
• Calculated formula: C16 H33 B22 Br12 N7 Ru
• SMILES: [Ru]([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)[N]#CC.Br[B]1234[B]567(Br)[B]89%10(Br)[B]%11%12%13(Br)[B]%141(Br)([B]258%11Br)[BH]12%13[CH]58%11[BH]36([BH]795[BH]%10%1218)[BH]4%142%11.Br[B]1234[B]567(Br)[B]89%10(Br)[B]%11%12%13(Br)[B]%141(Br)([B]258%11Br)[BH]12%13[CH]58%11[BH]36([BH]795[BH]%10%1218)[BH]4%142%11.N#CC
• Title of publication: Hexakis(acetonitrile-κ<i>N</i>)ruthenium(II) bis(hexabromocarbadodecaborate) acetonitrile solvate
• Authors of publication: Masland, Joshua; Diaz, Jason; Eady, Shawn; Lobkovsky, Emil; Larsen, Anna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: m325 - m326
• a: 21.332 ± 0.002 Å
• b: 11.7577 ± 0.001 Å
• c: 20.262 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5082 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes