Information card for entry 7055439

Structure parameters

• Chemical name: trans-dichlorido-(1,3-bis(2-ethoxy-2-oxoethyl)-imidazol-2-ylidine)- pyridine-palladium(II) chloroform solvate
• Formula: C17 H22 Cl5 N3 O4 Pd
• Calculated formula: C17 H22 Cl5 N3 O4 Pd
• SMILES: C1(N(C=CN1CC(=O)OCC)CC(=O)OCC)=[Pd](Cl)(Cl)[n]1ccccc1.ClC(Cl)Cl
• Title of publication: Amino acid-derived N-heterocyclic carbene palladium complexes for aqueous phase Suzuki‒Miyaura couplings
• Authors of publication: Steeples, Elliot; Kelling, Alexandra; Schilde, Uwe; Esposito, Davide
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 4922
• a: 11.7256 ± 0.0004 Å
• b: 23.0938 ± 0.0008 Å
• c: 9.0944 ± 0.0006 Å
• α: 90°
• β: 99.52 ± 0.004°
• γ: 90°
• Cell volume: 2428.7 ± 0.2 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No