Information card for entry 4079588

Structure parameters

• Formula: C11 H12 Br2 N2 Pd
• Calculated formula: C11 H12 Br2 N2 Pd
• SMILES: [Pd](=C1C=CC=CC=C1)(Br)(Br)[n]1cn(cc1)C
• Title of publication: Reactions of Nitrogen Donors with Cycloheptatrienylidene Complexes: Metal Coordination versus Nucleophilic Attack on the Carbene Ligand
• Authors of publication: Mantas-Öktem, Kevser; Öfele, Karl; Pöthig, Alexander; Bechlars, Bettina; Herrmann, Wolfgang A.; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8249
• a: 5.6405 ± 0.0002 Å
• b: 8.1669 ± 0.0003 Å
• c: 14.238 ± 0.0005 Å
• α: 87.7186 ± 0.0013°
• β: 88.2397 ± 0.0012°
• γ: 80.5587 ± 0.0013°
• Cell volume: 646.29 ± 0.04 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: 0.0142
• Residual factor for significantly intense reflections: 0.0127
• Weighted residual factors for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections included in the refinement: 0.0291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No