Information card for entry 4068995

Structure parameters

• Formula: C28 H51 Cl Ir N P2
• Calculated formula: C28 H51 Cl Ir N P2
• SMILES: [IrH]1(Cl)([P](C(C)C)(C(C)C)C(C)C)([P](C(C)C)(C(C)C)C(C)C)[n]2cccc3c2c(C1)ccc3
• Title of publication: NH-Tautomerization of Quinolines and 2-Methylpyridine Promoted by a Hydride-Iridium(III) Complex: Importance of the Hydride Ligand
• Authors of publication: Esteruelas, Miguel A.; Fernández-Alvarez, Francisco J.; Oliván, Montserrat; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2276
• a: 15.497 ± 0.003 Å
• b: 10.194 ± 0.002 Å
• c: 18.662 ± 0.004 Å
• α: 90°
• β: 101.219 ± 0.004°
• γ: 90°
• Cell volume: 2891.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0303
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No