Information card for entry 7120334

Structure parameters

• Common name: Benzylthiazolium-gold(I) chloride
• Formula: C13 H15 Au Cl N O S
• Calculated formula: C13 H15 Au Cl N O S
• SMILES: [Au](Cl)=C1SC(=C(N1Cc1ccccc1)C)CCO
• Title of publication: Synthesis and characterization of catalytically active thiazolium gold(i)-carbenes
• Authors of publication: Dince, Clément C.; Meoded, Roy A.; Hilvert, Donald
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.7017 ± 0.0007 Å
• b: 8.804 ± 0.0007 Å
• c: 10.7083 ± 0.0009 Å
• α: 108.863 ± 0.003°
• β: 91.805 ± 0.003°
• γ: 114.116 ± 0.003°
• Cell volume: 695.72 ± 0.1 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No