Information card for entry 4309988

Structure parameters

• Chemical name: (Pentamethylcyclopentadienyl)(pyridine-1-methylimino- 2-thiolato)iridium(III) Iodide
• Formula: C16 H22 I Ir N2 S
• Calculated formula: C16 H22 I Ir N2 S
• SMILES: [Ir]12345([S]=c6n(N1C)cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[I-]
• 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: 7.1 ± 0.007 Å
• b: 10.183 ± 0.011 Å
• c: 12.694 ± 0.013 Å
• α: 88.28 ± 0.03°
• β: 87.04 ± 0.03°
• γ: 84.64 ± 0.02°
• Cell volume: 912.2 ± 1.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No