Information card for entry 4084286

Structure parameters

• Formula: C17 H20 Ir N O3
• Calculated formula: C17 H20 Ir N O3
• SMILES: [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)N(C(=O)c1c(cccc1)O5)O
• 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: 14.7898 ± 0.0003 Å
• b: 15.8754 ± 0.0011 Å
• c: 13.8691 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3256.4 ± 0.2 ų
• Cell temperature: 366 ± 2 K
• Ambient diffraction temperature: 366 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No