Information card for entry 4088005

Structure parameters

• Formula: C33 H51 B F4 Ir N2 P
• Calculated formula: C33 H51 B F4 Ir N2 P
• SMILES: [IrH]12345([P](CCN6C=1Nc1c6cc(c(c1)C)C)(C1CCCCC1)C1CCCCC1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](F)(F)(F)[F-]
• 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: 21.8788 ± 0.0008 Å
• b: 13.5847 ± 0.0005 Å
• c: 12.4615 ± 0.0005 Å
• α: 90°
• β: 115.759 ± 0.001°
• γ: 90°
• Cell volume: 3335.7 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No