Information card for entry 7026232

Structure parameters

• Formula: C26 H29 Cl3 N2 O4 Ru
• Calculated formula: C26 H29 Cl3 N2 O4 Ru
• SMILES: [Ru]123456(Cl)([n]7n(c8c(C(=C1C(=O)OC)C(=O)OC)cccc8)ccc7)[cH]1[c]2([cH]3[cH]4[c]5([cH]61)C(C)C)C.C(Cl)Cl
• Title of publication: Alkyne insertion into cyclometallated pyrazole and imine complexes of iridium, rhodium and ruthenium; relevance to catalytic formation of carbo- and heterocycles.
• Authors of publication: Boutadla, Youcef; Davies, David L.; Al-Duaij, Omar; Fawcett, John; Jones, Rachel C.; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 43
• Pages of publication: 10447 - 10457
• a: 9.24 ± 0.006 Å
• b: 9.619 ± 0.006 Å
• c: 16.215 ± 0.011 Å
• α: 91.764 ± 0.011°
• β: 103.811 ± 0.011°
• γ: 108.957 ± 0.011°
• Cell volume: 1314.4 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No