Information card for entry 4087685

Structure parameters

• Formula: C30 H51 Ir O2 P2
• Calculated formula: C30 H51 Ir O2 P2
• SMILES: [Ir]1234([P](C[C@@H]5[C]61[C@@H](CCC5)C[P@@]2(C([CH]4=6)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OO3)c1ccccc1.[Ir]1234([P](C[C@H]5[C]61[C@H](CCC5)C[P@]2(C([CH]4=6)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OO3)c1ccccc1
• Title of publication: Iridium Pincer Complexes with an Olefin Backbone
• Authors of publication: Polukeev, Alexey V.; Wendt, Ola F.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4262
• a: 10.3395 ± 0.0005 Å
• b: 14.6201 ± 0.0003 Å
• c: 19.9465 ± 0.0009 Å
• α: 90°
• β: 98.291 ± 0.004°
• γ: 90°
• Cell volume: 2983.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.383
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No