Information card for entry 4328169

Structure parameters

• Common name: [Au(I)Cl(DPTT)]
• Chemical name: Chloro[N-{2N-(5-diethylamino-3-phenyl-1-thiocarbamoyl-1,2,4-triazole)}{N'- (hexaamethylene)}thiourea]gold(I) gold(III) Chloride
• Formula: C19 H27 Au Cl N5 S
• Calculated formula: C19 H27 Au Cl N5 S
• SMILES: [Au]([S]=C(n1nc(nc1N(CC)CC)c1ccccc1)N1CCCCCC1)Cl
• Title of publication: Neutral Gold Complexes with Tridentate SNS Thiosemicarbazide Ligands
• Authors of publication: Pedro Ivo da Silva Maia; Hung Huy Nguyen; Daniela Ponader; Adelheid Hagenbach; Silke Bergemann; Ronald Gust; Victor Marcelo Deflon; Ulrich Abram
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1604 - 1613
• a: 8.0871 ± 0.0007 Å
• b: 23.774 ± 0.001 Å
• c: 11.614 ± 0.001 Å
• α: 90°
• β: 106.44 ± 0.01°
• γ: 90°
• Cell volume: 2141.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No