Information card for entry 4089674

Structure parameters

• Formula: C19 H21 Br2 N2 O0.5 Pd
• Calculated formula: C19 H21 Br2 N2 O0.5 Pd
• SMILES: [CH]12=[CH]3C=CC=C(C1[Pd]23(Br)Br)[n]1cn(cc1)Cc1ccccc1.O(CC)CC
• 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: 17.8668 ± 0.0006 Å
• b: 8.3337 ± 0.0003 Å
• c: 25.7429 ± 0.0009 Å
• α: 90°
• β: 96.105 ± 0.002°
• γ: 90°
• Cell volume: 3811.3 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No