Information card for entry 4089672

Structure parameters

• Formula: C17 H16 Br2 N2 Pd
• Calculated formula: C17 H16 Br2 N2 Pd
• SMILES: [Pd](=C1C=CC=CC=C1)(Br)(Br)[n]1cn(cc1)Cc1ccccc1
• 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: 7.9127 ± 0.0003 Å
• b: 8.8284 ± 0.0004 Å
• c: 12.3548 ± 0.0006 Å
• α: 94.676 ± 0.002°
• β: 91.954 ± 0.002°
• γ: 103.62 ± 0.002°
• Cell volume: 834.73 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No