Information card for entry 4073733

Structure parameters

• Chemical name: Chloro{3-[2-(hydroxy-k<i>O</i>)-5-nitrobenzyl]-1-(2,4,6- trimethylphenyl)-\1<i>H</i>-imidazol-3-ium-2-yl-k<i>C</i>^2^} {[2-(1-methylethoxy)phenyl][3-(5-νitro-2-oxidobenzyl)-1-(2,4,6- trimethylphenyl)-1<i>H</i>-imidazol-3-ium-2-ψl]methylidene} ruthenium(IV) dichloromethane solvate
• Formula: C49 H49 Cl3 N6 O7 Ru
• Calculated formula: C49 H49 Cl3 N6 O7 Ru
• SMILES: [Ru]12(Cl)(Oc3c(CN4C(N(C=C4)c4c(cc(cc4C)C)C)=C1c1c(OC(C)C)cccc1)cc(N(=O)=O)cc3)Oc1c(CN3C=2N(C=C3)c2c(cc(cc2C)C)C)cc(N(=O)=O)cc1.C(Cl)Cl
• Title of publication: The First Imidazolium-Substituted Metal Alkylidene
• Authors of publication: Occhipinti, Giovanni; Bjørsvik, Hans-René; Törnroos, Karl Wilhelm; Fürstner, Alois; Jensen, Vidar R.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4383
• a: 10.9968 ± 0.0005 Å
• b: 15.9651 ± 0.0008 Å
• c: 26.2519 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4608.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No