Information card for entry 4081822

Structure parameters

• Common name: Palladium-NHC complex
• Formula: C34 H32 I2 N4 Pd S4
• Calculated formula: C34 H32 I2 N4 Pd S4
• SMILES: C1(N(C(Sc2ccccc2)=C(N1C)Sc1ccccc1)C)=[Pd](=C1N(C(=C(N1C)Sc1ccccc1)Sc1ccccc1)C)(I)I
• Title of publication: Backbone Thio-Functionalized Imidazol-2-ylidene‒Metal Complexes: Synthesis, Structure, Electronic Properties, and Catalytic Activity
• Authors of publication: Karthik, Vedhagiri; Bhat, Irshad Ahmad; Anantharaman, Ganapathi
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7006
• a: 5.8012 ± 0.0008 Å
• b: 21.478 ± 0.003 Å
• c: 14.2996 ± 0.0019 Å
• α: 90°
• β: 94.056 ± 0.002°
• γ: 90°
• Cell volume: 1777.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No