Information card for entry 4072802

Structure parameters

• Formula: C12 H18 Cl Ir O
• Calculated formula: C12 H18 Cl Ir O
• SMILES: [Ir]1234(Cl)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])C
• Title of publication: [Cp*IrCl2]2-Assisted C⋮C Bond Cleavage with Water: An Experimental and Computational Study
• Authors of publication: Sridevi, Venugopal Shanmugham; Fan, Wai Yip; Leong, Weng Kee
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 1173
• a: 7.6284 ± 0.001 Å
• b: 8.0215 ± 0.0011 Å
• c: 12.0085 ± 0.0016 Å
• α: 77.503 ± 0.002°
• β: 80.148 ± 0.002°
• γ: 66.855 ± 0.002°
• Cell volume: 656.63 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0214
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No