Information card for entry 7119637

Structure parameters

• Formula: C22 H24 Br2 N2 Pd
• Calculated formula: C22 H24 Br2 N2 Pd
• SMILES: [Pd]1(=C2N(C3C=1C=CC=CC=3)C=CN2c1c(cccc1C(C)C)C(C)C)(Br)Br
• Title of publication: A hybrid carbocyclic/N-heterocyclic carbene ligand.
• Authors of publication: Jandl, Christian; Pöthig, Alexander
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 2098 - 2101
• a: 12.998 ± 0.0009 Å
• b: 11.2086 ± 0.0008 Å
• c: 14.9044 ± 0.001 Å
• α: 90°
• β: 104.191 ± 0.003°
• γ: 90°
• Cell volume: 2105.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.0154
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No