Information card for entry 7022434

Structure parameters

• Formula: C17.5 H31.5 B10 Cl4.5 N2 Ru S2
• Calculated formula: C17.5 H31.5 B10 Cl4.5 N2 Ru S2
• SMILES: [Ru]123456([n]7cn(C)cc7)([cH]7[cH]1[c]2([cH]3[cH]4[c]57C(C)C)C)S[C]1234[BH]578[BH]9%101[BH]1%11%12[BH]%1359[BH]597[BH]71%13[BH]1%13%11[BH]%1157[BH]289[BH]31%11[C]4%10%12%13S6.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Thermochromic organometallic complexes: experimental and theoretical studies of 16- to 18-electron interconversions of adducts of arene Ru(II) carboranes with aromatic amine ligands.
• Authors of publication: Barry, Nicolas P. E.; Deeth, Robert J.; Clarkson, Guy J.; Prokes, Ivan; Sadler, Peter J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 7
• Pages of publication: 2580 - 2587
• a: 12.8296 ± 0.0002 Å
• b: 14.3571 ± 0.0003 Å
• c: 16.7253 ± 0.0004 Å
• α: 87.0579 ± 0.0019°
• β: 89.9426 ± 0.0017°
• γ: 76.9564 ± 0.0017°
• Cell volume: 2997.11 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No