Information card for entry 1518359

Structure parameters

• Formula: C28 H50 Cl4 N6 Pd
• Calculated formula: C28 H50 Cl4 N6 Pd
• SMILES: [Pd](Cl)(=C1N(C=CN1C(C)C)C(C)C)(=C1N(C=CN1C(C)C)C(C)C)=C1N(C=CN1C(C)C)C(C)C.ClCCl.[Cl-]
• Title of publication: Bite-angle bending as a key for understanding group-10 metal reactivity of d10-[M(NHC)2] complexes with sterically modest NHC ligands
• Authors of publication: Hering, Florian; Nitsch, Jörn; Paul, Ursula; Steffen, Andreas; Bickelhaupt, F. Matthias; Radius, Udo
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1426
• a: 9.5437 ± 0.0006 Å
• b: 12.6519 ± 0.0008 Å
• c: 14.7569 ± 0.001 Å
• α: 81.229 ± 0.002°
• β: 83.044 ± 0.002°
• γ: 81.137 ± 0.002°
• Cell volume: 1731.26 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No