Information card for entry 4084285

Structure parameters

• Formula: C17 H20 Ir N O2
• Calculated formula: C17 H20 Ir N O2
• Title of publication: Distortional Effects of Noncovalent Interactions in the Crystal Lattice of a Cp*Ir(III) Acylhydroxamic Acid Complex: A Joint Experimental‒Computational Study
• Authors of publication: Chen, Jeffrey; Campos, Jesús; Mercado, Brandon Q.; Crabtree, Robert H.; Balcells, David
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4417
• a: 13.5406 ± 0.0003 Å
• b: 13.1399 ± 0.0009 Å
• c: 8.8638 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1577.07 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No