Information card for entry 4087313

Structure parameters

• Formula: C22 H18 Au Br N6
• Calculated formula: C22 H18 Au Br N6
• SMILES: C1(N(C=CN1c1ccccn1)CC#C)=[Au]=C1N(C=CN1c1ccccn1)CC#C.[Br-]
• 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: 23.996 ± 0.005 Å
• b: 7.3846 ± 0.0015 Å
• c: 12.632 ± 0.003 Å
• α: 90°
• β: 106.68 ± 0.03°
• γ: 90°
• Cell volume: 2144.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No