Information card for entry 2021425

Structure parameters

• Chemical name: [7-(4-Chlorophenyl)-1,1,3,3-tetraphenyl-5,6,7-triaza-κ<i>N</i>^7^-1,3λ^4^-diphospha-κ<i>P</i>^1^-hepta-4,6-dien-4-yl][methylenebis(diphenylphosphine)-κ^2^<i>P</i>,<i>P</i>']iridium(I) chloride‒dichloromethane‒toluene (2/3/1)
• Formula: C62 H55 Cl5 Ir N3 P4
• Calculated formula: C62 H55 Cl5 Ir N3 P4
• 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: 28.1283 ± 0.0003 Å
• b: 19.0989 ± 0.0002 Å
• c: 23.6339 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12696.6 ± 0.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes