Information card for entry 7043190

Structure parameters

• Chemical name: [Cp*Ir(NH(CH2)2CH2CH2)2(Cl)][Cl]
• Formula: C20 H37 Cl6 Ir N2
• Calculated formula: C20 H37 Cl6 Ir N2
• SMILES: [Ir]1234(Cl)([NH]5CCCC5)([NH]5CCCC5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.ClCCl.ClCCl.[Cl-]
• Title of publication: Dehydrogenation of Cyclic Amines by a Coordinatively Unsaturated Cp*Ir(III) Phosphoramidate Complex
• Authors of publication: Drover, Marcus W.; Schafer, Laurel L.; Love, Jennifer
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.744 ± 0.003 Å
• b: 13.537 ± 0.003 Å
• c: 18.633 ± 0.004 Å
• α: 90°
• β: 96.263 ± 0.006°
• γ: 90°
• Cell volume: 2693.8 ± 1.1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No