Information card for entry 4086257

Structure parameters

• Formula: C32 H57 Cl2 N4 O4 P Pd
• Calculated formula: C32 H57 Cl2 N4 O4 P Pd
• SMILES: c1(ccccc1)[P@]1(=O)OC[C@H](C(C)(C)C)NC(N2CCCC2)=[Pd](=C(N[C@@H](C(C)(C)C)CO1)N1CCCC1)(Cl)Cl.CCOCC
• Title of publication: Synthesis of New Chiral Bidentate Isonitrile‒Acyclic Diaminocarbene Palladium(II) Compounds and Their Catalytic Activity
• Authors of publication: Knorn, Matthias; Lutsker, Eugen; Reiser, Oliver
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4515
• a: 13.9031 ± 0.0003 Å
• b: 16.1632 ± 0.0004 Å
• c: 16.5945 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3729.09 ± 0.15 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No