Information card for entry 7109793

Structure parameters

• Formula: C30 H46 O2 P2 Pd
• Calculated formula: C30 H46 O2 P2 Pd
• SMILES: C(#Cc1ccc(cc1)OC)[Pd](C(=C)c1ccc(cc1)OC)([P](CC)(CC)CC)[P](CC)(CC)CC
• Title of publication: A Brønsted acid-catalyzed generation of palladium complexes: efficient head-to-tail dimerization of alkynes
• Authors of publication: Chen, Tieqiao; Guo, Cancheng; Goto, Midori; Han, Li-Biao
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 68
• Pages of publication: 7498 - 7500
• a: 11.7501 ± 0.0014 Å
• b: 14.1473 ± 0.0017 Å
• c: 18.6 ± 0.002 Å
• α: 90°
• β: 101.676 ± 0.001°
• γ: 90°
• Cell volume: 3027.9 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No