Information card for entry 1518358

Structure parameters

• Formula: C18 H32 N4 Pd
• Calculated formula: C18 H32 N4 Pd
• SMILES: [Pd](=C1N(C=CN1C(C)C)C(C)C)=C1N(C=CN1C(C)C)C(C)C
• 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: 9.5147 ± 0.001 Å
• b: 8.7236 ± 0.0009 Å
• c: 12.2763 ± 0.0013 Å
• α: 90°
• β: 96.21 ± 0.002°
• γ: 90°
• Cell volume: 1012.98 ± 0.18 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No