Information card for entry 2311399

Structure parameters

• Chemical name: Chlorido(dimethyl sulfoxide-κ<i>S</i>)bis[4-(pyridin-2-yl)benzaldehyde-κ^2^<i>C</i>^3^,<i>N</i>]iridium(III) acetonitrile monosolvate
• Formula: C28 H25 Cl Ir N3 O3 S
• Calculated formula: C28 H25 Cl Ir N3 O3 S
• SMILES: C(=O)c1cc2c(cc1)c1cccc[n]1[Ir]12(c2cc(C=O)ccc2c2cccc[n]12)(Cl)[S](C)(C)=O.C(#N)C
• Title of publication: Crystal structure of chlorido-(dimethyl sulfoxide-κ<i>S</i>)bis-[4-(pyridin-2-yl)benzaldehyde-κ³<i>C</i>²,<i>N</i>]iridium(III) aceto-nitrile monosolvate.
• Authors of publication: Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 9
• Pages of publication: 1279 - 1281
• a: 8.7837 ± 0.0012 Å
• b: 12.091 ± 0.0016 Å
• c: 14.0097 ± 0.0019 Å
• α: 97.5367 ± 0.0015°
• β: 105.15 ± 0.0014°
• γ: 109.318 ± 0.0014°
• Cell volume: 1316.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0158
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.681
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No