Information card for entry 4065596

Structure parameters

• Formula: C18 H29 Cl2 Ir N2 O4 S
• Calculated formula: C18 H29 Cl2 Ir N2 O4 S
• SMILES: [Ir]12345(OS(O1)(=O)=O)([c]1([c]2([c]5([c]4([c]31C)C)C)C)C)=C1N(C(=C(N1C)C)C)C.C(Cl)Cl
• 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: 8.6416 ± 0.0005 Å
• b: 24.5383 ± 0.0014 Å
• c: 11.1459 ± 0.0006 Å
• α: 90°
• β: 112.212 ± 0.002°
• γ: 90°
• Cell volume: 2188.1 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No