Information card for entry 4515606

Structure parameters

• Common name: VAL1
• Formula: C22 H37 Ir N P
• Calculated formula: C22 H37 Ir N P
• SMILES: c1cccc2C[P](C(C)(C)C)(C(C)(C)C)[IrH]345([CH]6=[CH]3C4CCC5CC6)[n]12
• Title of publication: Iridium Catalysts for Acceptorless Dehydrogenation of Alcohols to Carboxylic Acids: Scope and Mechanism.
• Authors of publication: Cherepakhin, Valeriy; Williams, Travis J.
• Journal of publication: ACS catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3754 - 3763
• a: 10.5276 ± 0.0013 Å
• b: 10.7464 ± 0.0014 Å
• c: 18.567 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2100.6 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No