Information card for entry 4073732

Structure parameters

• Formula: C48 H48 N6 O7 Ru
• Calculated formula: C48 H48 N6 O7 Ru
• SMILES: [Ru]123([O](c4c(C=1)cccc4)C(C)C)(Oc1c(CN4C=2N(C=C4)c2c(cc(cc2C)C)C)cc(N(=O)=O)cc1)Oc1c(CN2C=3N(C=C2)c2c(cc(cc2C)C)C)cc(N(=O)=O)cc1
• 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: 14.4807 ± 0.001 Å
• b: 15.9232 ± 0.0011 Å
• c: 20.1442 ± 0.0013 Å
• α: 90°
• β: 110.252 ± 0.001°
• γ: 90°
• Cell volume: 4357.7 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1326
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No