Information card for entry 7060939

Structure parameters

• Formula: C9 H14 Au Cl2 N4 O S
• Calculated formula: C9 H14 Au Cl2 N4 O S
• SMILES: [Au]([S]=C(N)N/N=C(C)/c1ncccc1)Cl.[Cl-].OC
• Title of publication: Synthesis, structures, and DFT analysis of gold complexes containing a thiosemicarbazone ligand
• Authors of publication: Mageed, Ahmed Hassoon; Al-Ameed, Karrar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 39
• Pages of publication: 18433 - 18442
• a: 7.3584 ± 0.0003 Å
• b: 7.8336 ± 0.0003 Å
• c: 12.6006 ± 0.0004 Å
• α: 99.299 ± 0.003°
• β: 90.361 ± 0.003°
• γ: 92.429 ± 0.003°
• Cell volume: 716.08 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0717
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No