Information card for entry 4086256

Structure parameters

• Formula: C32 H52 Cl2 N3 O3 P Pd
• Calculated formula: C32 H52 Cl2 N3 O3 P Pd
• SMILES: C1#[N][C@@H](C(C)(C)C)CO[P@](=O)(c2ccccc2)OC[C@H](C(C)(C)C)NC(=[Pd]1(Cl)Cl)N(C1CCCCC1)C1CCCCC1
• 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: 9.56244 ± 0.00016 Å
• b: 17.22 ± 0.0003 Å
• c: 10.7458 ± 0.0002 Å
• α: 90°
• β: 95.6935 ± 0.0015°
• γ: 90°
• Cell volume: 1760.73 ± 0.05 ų
• Cell temperature: 122.98 ± 0.17 K
• Ambient diffraction temperature: 122.98 ± 0.17 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No