Information card for entry 2021426

Structure parameters

• Chemical name: {4-[3-(4-Chlorophenyl)triazenido-κ<i>N</i>^3^]-1,1,3,3-tetraphenyl-1,3λ^5^-diphospha-κ<i>P</i>^1^-but-2-en-4-yl}cyanido[methylenebis(diphenylphosphine)-κ^2^<i>P</i>,<i>P</i>']iridium(III) methanol disolvate
• Formula: C60 H56 Cl Ir N4 O2 P4
• Calculated formula: C60 H56 Cl Ir N4 O2 P4
• SMILES: [Ir]123([P](C=P(C3N=NN2c2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#N.OC.OC
• 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: 11.1683 ± 0.0001 Å
• b: 12.7805 ± 0.0002 Å
• c: 20.0591 ± 0.0003 Å
• α: 98.475 ± 0.001°
• β: 93.122 ± 0.001°
• γ: 109.336 ± 0.001°
• Cell volume: 2655.76 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.025
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes