Information card for entry 1573909

Structure parameters

• Formula: C62 H78 Au2 N4 O4
• Calculated formula: C62 H78 Au2 N4 O4
• SMILES: [Au](C#C/C(=C(\[Au]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(=O)OC)C(=O)OC)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
• Title of publication: Stepwise alkyne insertion in Au(i) acetylides: influence of the nuclearity.
• Authors of publication: Cayuela-Castillo, Juan; Fernández-de-Córdova, Francisco J; See, Matthew S.; Fernández, Israel; Ríos, Pablo
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 4684 - 4694
• a: 36.539 ± 0.002 Å
• b: 12.2149 ± 0.0007 Å
• c: 29.581 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13202.6 ± 1.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No