Information card for entry 4084287

Structure parameters

• Formula: C16 H20 Ir N O3 S
• Calculated formula: C16 H20 Ir N O3 S
• SMILES: [Ir]1234(N=O)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)S(c1ccccc1)(=O)=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: 8.3405 ± 0.0002 Å
• b: 14.2801 ± 0.0003 Å
• c: 13.9071 ± 0.001 Å
• α: 90°
• β: 91.577 ± 0.007°
• γ: 90°
• Cell volume: 1655.75 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No