Information card for entry 4031800

Structure parameters

• Formula: C59 H77 Cl N4 Pd2
• Calculated formula: C59 H77 Cl N4 Pd2
• SMILES: [Pd]123([Pd]4([Cl]1)([CH]13C2C=CC41)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Comparison of the catalytic activity for the Suzuki‒Miyaura reaction of (η5-Cp)Pd(IPr)Cl with (η3-cinnamyl)Pd(IPr)(Cl) and (η3-1-t-Bu-indenyl)Pd(IPr)(Cl)
• Authors of publication: Melvin, Patrick R.; Hazari, Nilay; Lant, Hannah M. C.; Peczak, Ian L.; Shah, Hemali P.
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 2476
• a: 11.5881 ± 0.0002 Å
• b: 12.315 ± 0.0002 Å
• c: 19.3155 ± 0.0014 Å
• α: 90°
• β: 100.473 ± 0.007°
• γ: 90°
• Cell volume: 2710.5 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No