Information card for entry 7015802

Structure parameters

• Formula: C36 H30 Cl5 O2 P Pd
• Calculated formula: C36 H30 Cl5 O2 P Pd
• SMILES: [Pd](=C1C(=C1c1ccc(OC)cc1)c1ccc(OC)cc1)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Cyclopropenylidene carbene ligands in palladium catalysed coupling reactions: carbene ligand rotation and application to the Stille reaction.
• Authors of publication: Chotima, Ratanon; Dale, Tim; Green, Michael; Hey, Thomas W.; McMullin, Claire L.; Nunns, Adam; Guy Orpen, A.; Shishkov, Igor V.; Wass, Duncan F.; Wingad, Richard L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 19
• Pages of publication: 5316 - 5323
• a: 11.911 ± 0.0003 Å
• b: 28.4762 ± 0.0008 Å
• c: 10.9615 ± 0.0003 Å
• α: 90°
• β: 110.442 ± 0.002°
• γ: 90°
• Cell volume: 3483.79 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No