Information card for entry 1514426

Structure parameters

• Common name: 4 in manuscript
• Formula: C35 H46 Au Cl2 N3 O
• Calculated formula: C35 H46 Au Cl2 N3 O
• SMILES: [Au](C#CC(=O)N1CCCC1)=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: 10.2357 ± 0.0003 Å
• b: 12.3159 ± 0.0003 Å
• c: 28.5345 ± 0.0007 Å
• α: 90°
• β: 96.224 ± 0.002°
• γ: 90°
• Cell volume: 3575.91 ± 0.16 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No