Information card for entry 4085990

Structure parameters

• Formula: C17 H28 Cl3 Ir N2 O S
• Calculated formula: C16 H25 Cl Ir N2 O S
• SMILES: [IrH]123(Cl)[S](Cc4c3cccc4)CCC[NH]1CC[N]12CCOCC1
• Title of publication: Air-Stable NNS (ENENES) Ligands and Their Well-Defined Ruthenium and Iridium Complexes for Molecular Catalysis
• Authors of publication: Dub, Pavel A.; Scott, Brian L.; Gordon, John C.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4464
• a: 13.1493 ± 0.001 Å
• b: 13.3835 ± 0.001 Å
• c: 13.8226 ± 0.001 Å
• α: 72.9125 ± 0.0012°
• β: 82.5663 ± 0.0012°
• γ: 61.9378 ± 0.0011°
• Cell volume: 2051.7 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.403
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No