Information card for entry 4087686

Structure parameters

• Formula: C25 H47 Ir O3 P2
• Calculated formula: C25 H47 Ir O3 P2
• SMILES: [C@]123[C@H]4CCC[C@@H]1C[P@](C(C2)(C)C)(C(C)(C)C)[Ir]13(C#[O])(OO1)[P](C4)(C(C)(C)C)C(C)(C)C.[C@@]123[C@@H]4CCC[C@H]1C[P@@](C(C2)(C)C)(C(C)(C)C)[Ir]13(C#[O])(OO1)[P](C4)(C(C)(C)C)C(C)(C)C
• 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: 10.7318 ± 0.0009 Å
• b: 14.6952 ± 0.001 Å
• c: 19.8699 ± 0.0019 Å
• α: 90°
• β: 98.409 ± 0.008°
• γ: 90°
• Cell volume: 3099.9 ± 0.5 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: 0.0764
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No