Information card for entry 4088003

Structure parameters

• Formula: C33 H50 Cl2 Ir N2 P
• Calculated formula: C33 H50 Cl2 Ir N2 P
• SMILES: [Ir]12345(Cl)([P](CCN6C=1Nc1c6cc(c(c1)C)C)(C1CCCCC1)C1CCCCC1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[Cl-]
• 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: 14.831 ± 0.0002 Å
• b: 15.9517 ± 0.0002 Å
• c: 15.0123 ± 0.0002 Å
• α: 90°
• β: 114.801 ± 0.001°
• γ: 90°
• Cell volume: 3224.04 ± 0.08 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: 0.0278
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No