Information card for entry 4089675

Structure parameters

• Formula: C21 H23 Br2 N3 Pd
• Calculated formula: C21 H23 Br2 N3 Pd
• SMILES: [Pd]12(Br)(Br)[CH]3=[CH]1C=CC=C(n1c[n+](cc1)c1c(cc(cc1C)C)C)C23.N#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: 9.0744 ± 0.0007 Å
• b: 10.1205 ± 0.0009 Å
• c: 13.4336 ± 0.0012 Å
• α: 110.013 ± 0.004°
• β: 104.303 ± 0.004°
• γ: 97.451 ± 0.004°
• Cell volume: 1091.74 ± 0.17 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: 0.0693
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No