Information card for entry 4304893

Structure parameters

• Formula: C11 H13 Cl4 Ir K N3 O S
• Calculated formula: C11 H13 Cl4 Ir K N3 O S
• SMILES: [Ir](Cl)(Cl)(Cl)(Cl)([N](=O)SCc1ccccc1)[N]#CC.N#CC.[K+]
• Title of publication: A Unique Family of Stable and Water-Soluble S-Nitrosothiol Complexes
• Authors of publication: Laura L. Perissinotti; Gregory Leitus; Linda Shimon; Dario Estrin; Fabio Doctorovich
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4723 - 4733
• a: 17.548 ± 0.004 Å
• b: 6.819 ± 0.0014 Å
• c: 18.261 ± 0.004 Å
• α: 90°
• β: 115.4 ± 0.03°
• γ: 90°
• Cell volume: 1973.9 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No