Information card for entry 2242488

Structure parameters

• Chemical name: (Bis{[(diphenylphosphanyl)methyl]diphenylphosphanylidene}methane-\ κ^3^<i>P</i>,<i>C</i>,<i>P</i>')carbonylchloridohydridoiridium(III) chloride dichloromethane trisolvate
• Formula: C55 H51 Cl8 Ir O P4
• Calculated formula: C55 H51 Cl8 Ir O P4
• SMILES: [IrH]12(Cl)([P](CP(=C2[P+](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[Cl-].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Crystal structure of an iridium(III) complex of the [C(dppm)~2~] PCP pincer ligand system and its conjugate CH acid form
• Authors of publication: Reitsamer, Christian; Schlapp-Hackl, Inge; Partl, Gabriel; Schuh, Walter; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 620 - 624
• a: 12.3477 ± 0.0002 Å
• b: 24.7472 ± 0.0005 Å
• c: 19.0123 ± 0.0003 Å
• α: 90°
• β: 91.7 ± 0.001°
• γ: 90°
• Cell volume: 5807.05 ± 0.18 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: 0.0613
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes