Information card for entry 4304894

Structure parameters

• Formula: C33 H34 Cl4 Ir N2 O3 P S
• Calculated formula: C35 H30 Cl4 Ir N2 O P S
• SMILES: [Ir](Cl)(Cl)(Cl)(Cl)([N]#CC)[N](SCc1ccccc1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
• 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: 20.053 ± 0.002 Å
• b: 7.25 ± 0.0005 Å
• c: 26.738 ± 0.003 Å
• α: 90°
• β: 104.463 ± 0.005°
• γ: 90°
• Cell volume: 3764.1 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No