Information card for entry 4079852

Structure parameters

• Formula: C9 H16 Au Cl N2
• Calculated formula: C9 H16 Au Cl N2
• SMILES: [Au](=C1N(C=CN1C(C)C)C(C)C)Cl
• Title of publication: Abnormal N-Heterocyclic Carbene Gold(I) Complexes: Synthesis, Structure, and Catalysis in Hydration of Alkynes
• Authors of publication: Xu, Xiangya; Kim, Seung Hyo; Zhang, Xi; Das, Atanu Kumar; Hirao, Hajime; Hong, Soon Hyeok
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 164
• a: 10.3769 ± 0.0004 Å
• b: 9.8216 ± 0.0003 Å
• c: 12.3357 ± 0.0004 Å
• α: 90°
• β: 108.453 ± 0.002°
• γ: 90°
• Cell volume: 1192.58 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No