Information card for entry 4089678

Structure parameters

• Formula: C14 H15 Br2 N Pd
• Calculated formula: C14 H15 Br2 N Pd
• SMILES: [Pd]12(Br)(Br)[CH]3=[CH]1C=CC=C([n+]1cc(cc(c1)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: 10.1352 ± 0.0002 Å
• b: 13.7164 ± 0.0003 Å
• c: 11.3789 ± 0.0002 Å
• α: 90°
• β: 112.211 ± 0.001°
• γ: 90°
• Cell volume: 1464.5 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No