Information card for entry 7250456

Structure parameters

• Formula: C20 H36 Au Cl5 N6 O2
• Calculated formula: C20 H36 Au Cl5 N6 O2
• Title of publication: Synthesis, X-ray characterization, and DFT calculations of gold–nucleobase complexes: on the importance of regium bonds and anion–π interactions
• Authors of publication: Buils, Jordi; Terrón, Angel; Barceló-Oliver, Miquel; Fiol, Juan Jesús; García-Raso, Angel; Gomila, Rosa M.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 4081 - 4089
• a: 6.8686 ± 0.0009 Å
• b: 10.7183 ± 0.0014 Å
• c: 20.6 ± 0.003 Å
• α: 84.708 ± 0.006°
• β: 86.889 ± 0.006°
• γ: 72.364 ± 0.005°
• Cell volume: 1438.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.2842
• Weighted residual factors for all reflections included in the refinement: 0.2851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No