Information card for entry 4072628

Structure parameters

• Formula: C21.5 H27.01 Au Br3 Cl1.01 N2
• Calculated formula: C21.53 H27.06 Au Br3 Cl1.06 N2
• SMILES: [Au](=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C)(Br)(Br)Br.ClCCl
• Title of publication: Synthesis, Characterization and Reactivity ofN-Heterocyclic Carbene Gold(III) Complexes
• Authors of publication: de Frémont, Pierre; Singh, Rohit; Stevens, Edwin D.; Petersen, Jeffrey L.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 1376
• a: 8.7226 ± 0.0008 Å
• b: 16.047 ± 0.0015 Å
• c: 19.7576 ± 0.0018 Å
• α: 90°
• β: 95.611 ± 0.002°
• γ: 90°
• Cell volume: 2752.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No