Information card for entry 4078646

Structure parameters

• Formula: C36 H34 Cl2 O2 P2 Ru
• Calculated formula: C36 H34 Cl2 O2 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#CC(=O)OC)[cH]1[cH]2[cH]3[cH]4[cH]51.C(Cl)Cl
• Title of publication: Facile Decarboxylation of Propiolic Acid on a Ruthenium Center and Related Chemistry
• Authors of publication: Bowie, John H.; Bruce, Michael I.; Buntine, Mark A.; Gentleman, Alexander S.; Graham, David C.; Low, Paul J.; Metha, Gregory F.; Mitchell, Cassandra; Parker, Christian R.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 15
• Pages of publication: 5262
• a: 8.84 ± 0.001 Å
• b: 12.126 ± 0.002 Å
• c: 16.502 ± 0.003 Å
• α: 80.644 ± 0.003°
• β: 80.18 ± 0.003°
• γ: 73.254 ± 0.003°
• Cell volume: 1657 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.054
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for significantly intense reflections: 1.021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No