Information card for entry 4081919

Structure parameters

• Formula: C29 H32 Br2 N6 O2 Pd
• Calculated formula: C29 H32 Br2 N6 O2 Pd
• SMILES: [Pd](Br)(Br)(c1n(n[n+](c1c1ccc(N(=O)=O)cc1)C)Cc1ccccc1)=C1N(c2c(N1C(C)C)cccc2)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: 12.1147 ± 0.001 Å
• b: 14.9855 ± 0.0014 Å
• c: 17.2486 ± 0.0015 Å
• α: 98.044 ± 0.004°
• β: 90.522 ± 0.004°
• γ: 95.948 ± 0.004°
• Cell volume: 3083 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No