Information card for entry 4069904

Structure parameters

• Formula: C41 H43 Cl2 N5 Ru
• Calculated formula: C41 H43 Cl2 N5 Ru
• SMILES: [Ru](Cl)(Cl)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)=C1N([C@@H]([C@@H](N1c1c(cccc1)C)C)C)c1c(cccc1Cc1ccccc1)C.[Ru](Cl)(Cl)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)=C1N([C@H]([C@H](N1c1c(cccc1)C)C)C)c1c(cccc1Cc1ccccc1)C
• Title of publication: Influence ofsynandantiConfigurations of NHC Backbone on Ru-Catalyzed Olefin Metathesis
• Authors of publication: Grisi, Fabia; Mariconda, Annaluisa; Costabile, Chiara; Bertolasi, Valerio; Longo, Pasquale
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 4988
• a: 9.2274 ± 0.0002 Å
• b: 12.1039 ± 0.0003 Å
• c: 17.2428 ± 0.0004 Å
• α: 74.3271 ± 0.0013°
• β: 84.0189 ± 0.0013°
• γ: 78.7124 ± 0.0008°
• Cell volume: 1815.65 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No