Information card for entry 4078698

Structure parameters

• Formula: C21 H22 Au Br N6
• Calculated formula: C21 H22 Au Br N6
• SMILES: [Au](Br)=C1N(C=CN1c1nnc(n2nc(cc2C)C)cc1)c1c(cc(cc1C)C)C
• Title of publication: Gold(I), Gold(III), and Heterometallic Gold(I)‒Silver(I) and Gold(I)‒Copper(I) Complexes of a Pyridazine-Bridged NHC/Pyrazole Hybrid Ligand and Their Initial Application in Catalysis
• Authors of publication: Wimberg, Jan; Meyer, Steffen; Dechert, Sebastian; Meyer, Franc
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5025
• a: 6.7513 ± 0.0004 Å
• b: 8.4871 ± 0.0004 Å
• c: 19.0475 ± 0.001 Å
• α: 98.467 ± 0.004°
• β: 90.93 ± 0.004°
• γ: 94.482 ± 0.004°
• Cell volume: 1075.78 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No