Information card for entry 4309989

Structure parameters

• Chemical name: (Pentamethylcyclopentadienyl)(pyridine-1-imido- 2-thiolato)iridium(III)
• Formula: C15 H19 Ir N2 S
• Calculated formula: C15 H19 Ir N2 S
• SMILES: [Ir]12345(Sc6n(=N1)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Structure and Reactivity of a Pyridine-1-imido-2-thiolato Complex of Iridium(III), Cp*Ir(1-N-2-Spy), Generated by Photolysis of the (Azido)(pyridine-2-thiolato) Complex, Cp*Ir(2-Spy)(N3)
• Authors of publication: Yusuke Sekioka; Sumio Kaizaki; James M. Mayer; Takayoshi Suzuki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8173 - 8175
• a: 13.087 ± 0.008 Å
• b: 8.418 ± 0.004 Å
• c: 13.617 ± 0.007 Å
• α: 90°
• β: 99.12 ± 0.05°
• γ: 90°
• Cell volume: 1481.2 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No