Information card for entry 4074507

Structure parameters

• Formula: C23 H39 Ir O3 P2
• Calculated formula: C23 H39 Ir O3 P2
• SMILES: [Ir]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)C#[O]
• Title of publication: Highly Active Iridium Catalysts for Alkane Dehydrogenation. Synthesis and Properties of Iridium Bis(phosphine) Pincer Complexes Based on Ferrocene and Ruthenocene
• Authors of publication: Kuklin, Sergey A.; Sheloumov, Alexey M.; Dolgushin, Fedor M.; Ezernitskaya, Mariam G.; Peregudov, Alexander S.; Petrovskii, Pavel V.; Koridze, Avthandil A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5466
• a: 8.2658 ± 0.0007 Å
• b: 12.0302 ± 0.0011 Å
• c: 13.4002 ± 0.0012 Å
• α: 100.742 ± 0.002°
• β: 96.022 ± 0.002°
• γ: 103.813 ± 0.002°
• Cell volume: 1255.61 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No