Information card for entry 4088004

Structure parameters

• Formula: C36.5 H65 Cl3 Ir N2 P
• Calculated formula: C36.5 H53 Cl3 Ir N2 P
• SMILES: [IrH]12345([P](CCN6C=1Nc1c6cc(c(c1)C)C)(C1CCCCC1)C1CCCCC1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Cl-].C(Cl)Cl.CCCCC
• 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: 13.1256 ± 0.0011 Å
• b: 13.7279 ± 0.0012 Å
• c: 21.138 ± 0.0019 Å
• α: 90°
• β: 98.471 ± 0.004°
• γ: 90°
• Cell volume: 3767.2 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No