Information card for entry 4074505

Structure parameters

• Formula: C35 H54 Cl Fe Ir O P2
• Calculated formula: C35 H54 Cl Fe Ir O P2
• SMILES: [IrH]12(Cl)([P](C[c]34[Fe]56789%10%11([c]23[c]5([cH]6[cH]47)C[P]1(C(C)(C)C)C(C)(C)C)[cH]1[cH]%11[cH]%10[cH]9[cH]81)(C(C)(C)C)C(C)(C)C)C#[O].c1ccccc1
• 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: 13.3714 ± 0.0008 Å
• b: 16.3972 ± 0.001 Å
• c: 16.369 ± 0.0009 Å
• α: 90°
• β: 94.351 ± 0.001°
• γ: 90°
• Cell volume: 3578.6 ± 0.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 7
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No