Information card for entry 4071122

Structure parameters

• Common name: Ir-S(O)NN*CO
• Chemical name: Ir-S(O)NN*CO 9
• Formula: C16 H25 Ir N2 O2 S
• Calculated formula: C16 H25 Ir N2 O2 S
• SMILES: [Ir]12([S](=O)(C(C)(C)C)C=c3n1c(ccc3)C[N]2(CC)CC)C#[O]
• Title of publication: Pyridine-Based Sulfoxide Pincer Complexes of Rhodium and Iridium
• Authors of publication: Schaub, Thomas; Radius, Udo; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1892
• a: 10.2477 ± 0.0002 Å
• b: 10.89 ± 0.0002 Å
• c: 15.8653 ± 0.0003 Å
• α: 89.3335 ± 0.0011°
• β: 85.4925 ± 0.0009°
• γ: 88.7271 ± 0.0012°
• Cell volume: 1764.53 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No