Information card for entry 4085989

Structure parameters

• Formula: C22 H36 Cl Ir N2 O P0 S
• Calculated formula: C22 H36 Cl Ir N2 O S
• SMILES: [Ir]12(Cl)([S](c3ccccc3)CC[NH]1CCN1CCOCC1)[CH]1=[CH]2CCCCCC1
• 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: 11.993 ± 0.004 Å
• b: 18.945 ± 0.006 Å
• c: 20.2 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4590 ± 3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 8
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No