Information card for entry 4086674

Structure parameters

• Common name: DF5-23
• Formula: C14 H24 Cl2 Ir N O
• Calculated formula: C14 H24 Cl2 Ir N O
• SMILES: [Ir]1234(Cl)(Cl)([NH]5CCOCC5)[c]5([c]1([c]2(C)[c]3([c]45C)C)C)C
• Title of publication: Nondirected C‒H Activation of Arenes with Cp*Ir(III) Acetate Complexes: An Experimental and Computational Study
• Authors of publication: Frasco, Daniel A.; Mukherjee, Sriparna; Sommer, Roger D.; Perry, Cody M.; Lambic, Nikola S.; Abboud, Khalil A.; Jakubikova, Elena; Ison, Elon A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2435
• a: 15.4301 ± 0.0005 Å
• b: 7.6155 ± 0.0003 Å
• c: 14.5741 ± 0.0005 Å
• α: 90°
• β: 114.059 ± 0.001°
• γ: 90°
• Cell volume: 1563.79 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0204
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No