Information card for entry 1514425

Structure parameters

• Common name: 3 in manuscript
• Formula: C32 H41 Au Cl2 N2 O2
• Calculated formula: C32 H41 Au Cl2 N2 O2
• SMILES: [Au](C#CC(=O)OC)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• Title of publication: Gold‒allenylidenes ‒ an experimental and theoretical study
• Authors of publication: Hansmann, Max M.; Rominger, Frank; Hashmi, A. Stephen K.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1552
• a: 12.2769 ± 0.0004 Å
• b: 12.2829 ± 0.0005 Å
• c: 22.2697 ± 0.0008 Å
• α: 90°
• β: 91.868 ± 0.002°
• γ: 90°
• Cell volume: 3356.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No