Information card for entry 4081917

Structure parameters

• Formula: C29 H33 Br2 N5 Pd
• Calculated formula: C29 H33 Br2 N5 Pd
• SMILES: [Pd](Br)(Br)(c1n(n[n+](c1c1ccccc1)C)Cc1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C
• Title of publication: Gold(I) and Palladium(II) Complexes of 1,3,4-Trisubstituted 1,2,3-Triazol-5-ylidene “Click” Carbenes: Systematic Study of the Electronic and Steric Influence on Catalytic Activity
• Authors of publication: Wright, James R.; Young, Paul C.; Lucas, Nigel T.; Lee, Ai-Lan; Crowley, James D.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7065
• a: 10.4251 ± 0.0007 Å
• b: 24.9854 ± 0.0014 Å
• c: 11.6479 ± 0.0007 Å
• α: 90°
• β: 104.86 ± 0.003°
• γ: 90°
• Cell volume: 2932.5 ± 0.3 ų
• Cell temperature: 94 ± 2 K
• Ambient diffraction temperature: 94 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No