Information card for entry 2242510

Structure parameters

• Chemical name: Dichloridohydrido(1,1,3,3,5,5,7,7-octaphenyl-1,7-diphospha-3,5-diphosphoniaheptan-4-yl)iridium(III) chloride pentahydrate
• Formula: C51 H56 Cl3 Ir O5 P4
• Calculated formula: C51 H46 Cl3 Ir O5 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: 12.6532 ± 0.0008 Å
• b: 21.8847 ± 0.0012 Å
• c: 19.9228 ± 0.0012 Å
• α: 90°
• β: 99.381 ± 0.002°
• γ: 90°
• Cell volume: 5443.1 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes