Information card for entry 4073015

Structure parameters

• Common name: BzRuNacNacMeOTf.CHCl3
• Formula: C29 H32 Cl3 F3 N2 O3 Ru S
• Calculated formula: C29 H32 Cl3 F3 N2 O3 Ru S
• SMILES: [Ru]123456([N](c7c(cccc7C)C)=C(C)C=C(N1c1c(cccc1C)C)C)[cH]1[cH]2[cH]3[cH]4[cH]5[cH]61.ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Facile, Thermoreversible Cycloaddition of Small Molecules to a Ruthenium(II) Arene β-Diketiminate
• Authors of publication: Phillips, Andrew D.; Laurenczy, Gábor; Scopelliti, Rosario; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 1120
• a: 11.6585 ± 0.001 Å
• b: 12.3944 ± 0.0016 Å
• c: 12.7267 ± 0.0014 Å
• α: 111.714 ± 0.011°
• β: 95.98 ± 0.008°
• γ: 105.253 ± 0.009°
• Cell volume: 1606.1 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No