Information card for entry 7115816

Structure parameters

• Formula: C18 H22 Au Cl N4 O2 P2 S
• Calculated formula: C18 H22 Au Cl N4 O2 P2 S
• SMILES: C1N2CN3CP1(CN(C2)C3)=[N]P(Oc1ccccc1)(Oc1ccccc1)=[S][Au]Cl
• Title of publication: Introducing deep eutectic solvents as biorenewable media for Au(I)-catalysed cycloisomerisation of upsilon-alkynoic acids: an unprecedented catalytic system
• Authors of publication: Maria J. Rodriguez-Alvarez; Cristian Vidal; Josefina Diez; Joaquin Garcia-Alvarez
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12927
• a: 7.2892 ± 0.0004 Å
• b: 10.5717 ± 0.0005 Å
• c: 13.9822 ± 0.0007 Å
• α: 98.495 ± 0.004°
• β: 90.191 ± 0.004°
• γ: 91.103 ± 0.004°
• Cell volume: 1065.42 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.321
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No