Information card for entry 4088002

Structure parameters

• Formula: C33.5 H51 Cl3 Ir N2 P
• Calculated formula: C33.5 H50 Cl3 Ir N2 P
• Title of publication: Hydrogen Activation by an Iridium(III) Complex Bearing a Bidentate Protic NH,NR-NHC∧Phosphine Ligand
• Authors of publication: Cepa, Steffen; Schulte to Brinke, Christian; Roelfes, Florian; Hahn, F. Ekkehardt
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 5454
• a: 16.6119 ± 0.0007 Å
• b: 14.9729 ± 0.0006 Å
• c: 27.5702 ± 0.0012 Å
• α: 90°
• β: 95.786 ± 0.002°
• γ: 90°
• Cell volume: 6822.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No