Information card for entry 4087128

Structure parameters

• Formula: C30 H57 Cl2 Ir2 O2 P2
• Calculated formula: C30 H57 Cl2 Ir2 O2 P2
• SMILES: C12[C@H]3CCC[C@H]1O[P](C(C)(C)C)(C(C)(C)C)[Ir]12([P](C(C)(C)C)(C(C)(C)C)O3)[Cl][Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)[Cl]1.C12[C@@H]3CCC[C@@H]1O[P](C(C)(C)C)(C(C)(C)C)[Ir]12([P](C(C)(C)C)(C(C)(C)C)O3)[Cl][Ir]234([CH]5=[CH]2CC[CH]3=[CH]4CC5)[Cl]1
• Title of publication: Cyclohexane-Based Phosphinite Iridium Pincer Complexes: Synthesis, Characterization, Carbene Formation, and Catalytic Activity in Dehydrogenation Reactions
• Authors of publication: Polukeev, Alexey V.; Wendt, Ola F.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 639
• a: 12.0322 ± 0.0003 Å
• b: 16.8416 ± 0.0005 Å
• c: 18.8384 ± 0.0005 Å
• α: 71.437 ± 0.002°
• β: 85.787 ± 0.002°
• γ: 76.908 ± 0.002°
• Cell volume: 3524.77 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No