Information card for entry 2021424

Structure parameters

• Chemical name: Chloridocyanidohydrido(1,1,3,3,5,5,7,7-octaphenyl-1,3λ^5^,5λ^4^,7-tetraphospha-κ^2^<i>P</i>^1^,<i>P</i>^7^-hept-3-en-4-yl)iridium(III) acetonitrile monosolvate
• Formula: C54 H48 Cl Ir N2 P4
• Calculated formula: C54 H48 Cl Ir N2 P4
• SMILES: [IrH]12([P](CP(=C2[P+](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)C#N.N#CC
• Title of publication: Crystal structures of two PCN pincer iridium complexes and one PCP pincer carbodiphosphorane iridium intermediate: substitution of one phosphine moiety of a carbodiphosphorane by an organic azide
• Authors of publication: Partl, Gabriel Julian; Nussbaumer, Felix; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 75
• a: 18.3264 ± 0.0003 Å
• b: 13.6459 ± 0.0002 Å
• c: 19.301 ± 0.0004 Å
• α: 90°
• β: 101.803 ± 0.001°
• γ: 90°
• Cell volume: 4724.74 ± 0.14 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes