Information card for entry 7044521

Structure parameters

• Formula: C37 H28 Cl Ir P2
• Calculated formula: C37 H28 Cl Ir P2
• SMILES: C12=[Ir]([P](c3ccccc3)(c3ccccc3)c3c1cccc3)(Cl)[P](c1ccccc1)(c1ccccc1)c1c2cccc1
• Title of publication: Facile generation of iridium PCcarbeneP pincer complexes via water elimination from an alcohol proligand
• Authors of publication: Sung, Simon; Young, Rowan Drury
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 32.741 ± 0.002 Å
• b: 18.6304 ± 0.0011 Å
• c: 9.7858 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5969.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No