Information card for entry 4065598

Structure parameters

• Formula: C17 H27 Ir N4 O6
• Calculated formula: C17 H27 Ir N4 O6
• SMILES: [Ir]1234(ON(=O)=O)(ON(=O)=O)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)=C1N(C(=C(N1C)C)C)C
• Title of publication: Effect of Ancillary Ligands and Solvents on H/D Exchange Reactions Catalyzed by Cp*Ir Complexes
• Authors of publication: Feng, Yuee; Jiang, Bi; Boyle, Paul A.; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 13
• Pages of publication: 2857
• a: 16.2935 ± 0.0004 Å
• b: 8.2233 ± 0.0002 Å
• c: 16.1922 ± 0.0005 Å
• α: 90°
• β: 115.223 ± 0.0012°
• γ: 90°
• Cell volume: 1962.68 ± 0.09 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No