Information card for entry 4068998

Structure parameters

• Formula: C31 H53 Cl3 Ir N P2
• Calculated formula: C31 H53 Cl3 Ir N P2
• SMILES: [IrH](Cl)(Cl)(Cl)([P](C(C)C)(C(C)C)C(C)C)[P](C(C)C)(C(C)C)C(C)C.[nH+]1cccc2c1c1c(cc2)cccc1
• 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: 16.352 ± 0.004 Å
• b: 12.25 ± 0.003 Å
• c: 16.848 ± 0.004 Å
• α: 90°
• β: 90.314 ± 0.004°
• γ: 90°
• Cell volume: 3374.8 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No