Information card for entry 4074506

Structure parameters

• Formula: C29 H47 Fe Ir O P2
• Calculated formula: C29 H47 Fe Ir O P2
• SMILES: [Ir]12([c]34[Fe]56789%10%11([c]3([cH]5[cH]6[c]47C[P]1(C(C)(C)C)C(C)(C)C)C[P]2(C(C)(C)C)C(C)(C)C)[cH]1[cH]8[cH]9[cH]%10[cH]%111)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: 8.552 ± 0.002 Å
• b: 18.948 ± 0.005 Å
• c: 18.375 ± 0.006 Å
• α: 90°
• β: 92.55 ± 0.03°
• γ: 90°
• Cell volume: 2974.6 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No