Information card for entry 4081713

Structure parameters

• Formula: C33 H44 Au N3 O2
• Calculated formula: C33 H44 Au N3 O2
• SMILES: [Au](C(=C1\OC(=O)N(C)C1)\C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: NHC‒Gold(I) Complexes as Effective Catalysts for the Carboxylative Cyclization of Propargylamines with Carbon Dioxide
• Authors of publication: Hase, Shun; Kayaki, Yoshihito; Ikariya, Takao
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5285
• a: 12.9314 ± 0.0014 Å
• b: 20.9807 ± 0.0016 Å
• c: 24.074 ± 0.003 Å
• α: 90°
• β: 104.552 ± 0.005°
• γ: 90°
• Cell volume: 6322 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No