Information card for entry 7055438

Structure parameters

• Chemical name: trans-dichlorido-bis(1,3-bis(2-ethoxy-2-oxopropyl)-imidazol-2-ylidine)- palladium(II)
• Formula: C26 H40 Cl2 N4 O8 Pd
• Calculated formula: C26 H40 Cl2 N4 O8 Pd
• SMILES: C1(=[Pd](=C2N(C=CN2CCC(=O)OCC)CCC(=O)OCC)(Cl)Cl)N(C=CN1CCC(=O)OCC)CCC(=O)OCC
• 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: 10.392 ± 0.0005 Å
• b: 12.0677 ± 0.0007 Å
• c: 25.5618 ± 0.001 Å
• α: 90°
• β: 98.377 ± 0.003°
• γ: 90°
• Cell volume: 3171.4 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No