Information card for entry 4087190

Structure parameters

• Formula: C9 H8 Au Br N2
• Calculated formula: C9 H8 Au Br N2
• SMILES: [Au](Br)=C1N(C=CN1CC#C)CC#C
• Title of publication: Synthesis of Propargyl-Functionalized NHC Gold Complexes
• Authors of publication: Johnson, Alice; Gimeno, M. Concepción
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1278
• a: 7.6029 ± 0.00013 Å
• b: 16.2603 ± 0.0002 Å
• c: 16.9482 ± 0.0002 Å
• α: 90°
• β: 92.9488 ± 0.0013°
• γ: 90°
• Cell volume: 2092.45 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0433
• 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