Information card for entry 4089677

Structure parameters

• Formula: C22 H26 Br2 N2 Pd
• Calculated formula: C22 H26 Br2 N2 Pd
• SMILES: [Pd]12(Br)(Br)[CH]3=[CH]1C=CC=C(n1c[n+](cc1)c1c(cccc1C(C)C)C(C)C)C23
• Title of publication: Structure and Dynamics of Imidazolium- and Pyridinium-Substituted η3-Cycloheptatrienide-Pd Complexes
• Authors of publication: Jandl, Christian; Öfele, Karl; Kühn, Fritz E.; Herrmann, Wolfgang A.; Pöthig, Alexander
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6398
• a: 30.1144 ± 0.0011 Å
• b: 8.9858 ± 0.0003 Å
• c: 17.5151 ± 0.0007 Å
• α: 90°
• β: 110.849 ± 0.002°
• γ: 90°
• Cell volume: 4429.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0337
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No