Information card for entry 7015801

Structure parameters

• Formula: C33 H43 Cl2 P Pd
• Calculated formula: C33 H43 Cl2 P Pd
• SMILES: [Pd](=C1C(=C1c1ccccc1)c1ccccc1)(Cl)(Cl)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
• 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: 9.4214 ± 0.0003 Å
• b: 17.6389 ± 0.0005 Å
• c: 18.9653 ± 0.0005 Å
• α: 90°
• β: 108.913 ± 0.002°
• γ: 90°
• Cell volume: 2981.56 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No