Information card for entry 7110959

Structure parameters

• Chemical name: (3-mesityl-1-(2-picolyl)-imidazolin-2-ylidene) palladium methyl bromide
• Formula: C19 H22 Br N3 Pd
• Calculated formula: C19 H22 Br N3 Pd
• SMILES: [Pd]1(Br)(=C2N(C=CN2Cc2[n]1cccc2)c1c(cc(cc1C)C)C)C
• Title of publication: Pyridine functionalised N-heterocyclic carbene complexes of palladium
• Authors of publication: Tulloch, Arran A. D.; Danopoulos, Andreas A.; Cafferkey, Sean M.; Kleinhenz, Sven; Hursthouse, Michael B.; Tooze, Robert P.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 1247
• a: 24.521 ± 0.004 Å
• b: 24.521 ± 0.004 Å
• c: 20.201 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10519 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No