Information card for entry 4078648

Structure parameters

• Formula: C36 H34 O2 P2 Ru
• Calculated formula: C36 H34 O2 P2 Ru
• SMILES: [Ru]12345(C#CC(=O)OCC)([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• 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: 9.4256 ± 0.0007 Å
• b: 16.016 ± 0.001 Å
• c: 20.502 ± 0.001 Å
• α: 90°
• β: 101.76 ± 0.001°
• γ: 90°
• Cell volume: 3030 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No