Information card for entry 7119638

Structure parameters

• Formula: C44 H50 Br2 N4 Pd2
• Calculated formula: C44 H50 Br2 N4 Pd2
• SMILES: [CH]12=[CH]3C=CC=C4C1[Pd]23(Br)=C1N(C2=CC=C[CH]3=[CH]5C2[Pd]35(=C2N4C=CN2c2c(cccc2C(C)C)C(C)C)Br)C=CN1c1c(cccc1C(C)C)C(C)C
• 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: 17.4798 ± 0.0014 Å
• b: 16.3475 ± 0.0013 Å
• c: 17.1405 ± 0.0014 Å
• α: 90°
• β: 110.78 ± 0.003°
• γ: 90°
• Cell volume: 4579.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No