Information card for entry 7022433

Structure parameters

• Formula: C19 H34 B10 N2 Ru S2
• Calculated formula: C19 H34 B10 N2 Ru S2
• SMILES: [Ru]123456([n]7ccc(cc7)N(C)C)([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%112[BH]2%12%13[BH]%1491[BH]15%10[BH]52%14[BH]271[BH]1%125[BH]3%11%13[C]4821S6
• 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: 12.63006 ± 0.00016 Å
• b: 13.44521 ± 0.00015 Å
• c: 15.6629 ± 0.0002 Å
• α: 90°
• β: 95.8996 ± 0.0011°
• γ: 90°
• Cell volume: 2645.69 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0276
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No