Information card for entry 4078645

Structure parameters

• Formula: C36 H36 O3 P2 Ru
• Calculated formula: C36 H36 O3 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C(OC)=CC(=O)OC)[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: 17.869 ± 0.002 Å
• b: 10.541 ± 0.001 Å
• c: 16.184 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3048.4 ± 0.6 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.27
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No