Information card for entry 2241047

Structure parameters

• Chemical name: Chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I) chloride sesquihydrate
• Formula: C18 H19 Au Cl2 N5 O1.5 S
• Calculated formula: C18 H19 Au Cl2 N5 O1.5 S
• SMILES: [Au]([S]=C(Nc1ccccc1)NN=C(c1cccc[nH+]1)c1ncccc1)Cl.[Cl-].O.O
• Title of publication: Crystal structure of chlorido(2-{[2-(phenylcarbamothioyl)hydrazin-1-ylidene](pyridin-2-yl)methyl}pyridin-1-ium)gold(I) chloride sesquihydrate
• Authors of publication: Gatto, Claudia C.; Lima, Iariane J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1070 - 1072
• a: 31.0939 ± 0.0007 Å
• b: 12.2704 ± 0.0003 Å
• c: 11.8851 ± 0.0003 Å
• α: 90°
• β: 110.174 ± 0.001°
• γ: 90°
• Cell volume: 4256.38 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes