Information card for entry 7055440

Structure parameters

• Chemical name: trans-dichlorido-(1,3-bis(2-ethoxy-2-oxopropyl)-imidazol-2-ylidine)- pyridine-palladium(II) chloroform solvate
• Formula: C18 H25 Cl2 N3 O4 Pd
• Calculated formula: C18 H25 Cl2 N3 O4 Pd
• SMILES: C1(N(C=CN1CCC(=O)OCC)CCC(=O)OCC)=[Pd](Cl)(Cl)[n]1ccccc1
• 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: 9.4985 ± 0.0008 Å
• b: 9.7104 ± 0.0007 Å
• c: 12.2951 ± 0.001 Å
• α: 93.265 ± 0.006°
• β: 95.848 ± 0.006°
• γ: 98.828 ± 0.006°
• Cell volume: 1111.72 ± 0.15 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No