Information card for entry 1519680

Structure parameters

• Chemical name: 3
• Formula: C49 H42 Au2 Cl2 N2 O4 P4 S2
• Calculated formula: C49 H42 Au2 Cl2 N2 O4 P4 S2
• SMILES: [Au](Cl)[S]=P(Oc1ccccc1)(Oc1ccccc1)N=P(CP(=NP(=[S][Au]Cl)(Oc1ccccc1)Oc1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Deep eutectic solvents: biorenewable reaction media for Au( <scp>i</scp> )-catalysed cycloisomerisations and one-pot tandem cycloisomerisation/Diels–Alder reactions
• Authors of publication: Vidal, C.; Merz, L.; García-Álvarez, J.
• Journal of publication: Green Chemistry
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 3870 - 3878
• a: 25.848 ± 0.002 Å
• b: 11.2564 ± 0.0005 Å
• c: 20.6909 ± 0.0016 Å
• α: 90°
• β: 122.413 ± 0.011°
• γ: 90°
• Cell volume: 5082.2 ± 0.9 ų
• Cell temperature: 297 ± 14 K
• Ambient diffraction temperature: 297 ± 14 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No