Information card for entry 4063268

Structure parameters

• Formula: C57 H60 B N2 P Pd
• Calculated formula: C57 H60 B N2 P Pd
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C2N(C=C1)CC[P](c1ccccc1)(c1ccccc1)[Pd]13=2[CH2]=[C]1(C3)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Phosphine- and Pyridine-Functionalized N-Heterocyclic Carbene Methyl and Allyl Complexes of Palladium. Unexpected Regiospecificity of the Protonation Reaction of the Dimethyl Complexes
• Authors of publication: Andreas A. Danopoulos; Nikolaos Tsoureas; Stuart A. Macgregor; Christopher Smith
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 253 - 263
• a: 16.07 ± 0.003 Å
• b: 16.422 ± 0.003 Å
• c: 19.758 ± 0.004 Å
• α: 90°
• β: 112.77 ± 0.03°
• γ: 90°
• Cell volume: 4808 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No