Information card for entry 7002446

Structure parameters

• Formula: C24 H49 Ir N2 P2
• Calculated formula: C24 H49 Ir N2 P2
• SMILES: [Ir]12([P](C[C@@H]3CCC[C@H](C[P]1(C(C)(C)C)C(C)(C)C)C23)(C(C)(C)C)C(C)(C)C)[N]#N
• Title of publication: Synthesis and characterisation of PCsp3P phosphine and phosphinite iridium complexes. Cyclometallation and dehydrogenation of a cyclohexyl ring
• Authors of publication: Arunachalampillai, Athimoolam; Olsson, Daniel; Wendt, Ola F.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8626 - 8630
• a: 29.3338 ± 0.0007 Å
• b: 12.4022 ± 0.0003 Å
• c: 15.3075 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5568.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No