Information card for entry 4070769

Structure parameters

• Formula: C15 H20 Cl2 Ir N S
• Calculated formula: C15 H20 Cl2 Ir N S
• SMILES: [Ir]1234([S]=c5[nH]cccc5)(Cl)(Cl)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Synthesis, Characterization, and Norbornene Polymerization Behavior of the Half-Sandwich Complexes [Cp*3M3(μ3-L)Cl3] and [Cp*M(2-SPyH)Cl2] (M = Ir, M = Rh, [L]3−= 1,3,5-Triazine-2,4,6-trithiolato, 2-SPy = 2-Pyridinethione)
• Authors of publication: Han, Ying-Feng; Huang, Yuan-Biao; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 961
• a: 9.11 ± 0.04 Å
• b: 16 ± 0.07 Å
• c: 23.7 ± 0.1 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3455 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No