Information card for entry 2242511

Structure parameters

• Chemical name: Carbonylchloridohydrido(1,1,3,3,5,5,7,7-octaphenyl-1,5λ^5^,7-triphospha-3-phosphoniahept-4-en-4-yl)iridium(III) chloride‒methanol‒water (1/2/1)
• Formula: C54 H56 Cl2 Ir O4 P4
• Calculated formula: C54 H45 Cl2 Ir O4 P4
• Title of publication: Crystal structures of four new iridium complexes, each containing a highly flexible carbodiphosphorane PCP pincer ligand
• Authors of publication: Partl, Gabriel Julian; Nussbaumer, Felix; Schlapp-Hackl, Inge; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 846 - 852
• a: 12.5929 ± 0.0002 Å
• b: 23.2803 ± 0.0004 Å
• c: 19.7488 ± 0.0004 Å
• α: 90°
• β: 107.535 ± 0.001°
• γ: 90°
• Cell volume: 5520.66 ± 0.17 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes