Information card for entry 7128269

Structure parameters

• Formula: C32 H30 Cl F4 Ir N2 O3 S
• Calculated formula: C32 H30 Cl F4 Ir N2 O3 S
• SMILES: [Ir]123456(Cl)[NH2][C@H]([C@@H](N1S(=O)(=O)c1c(OCCC[c]76[c]2([c]3([c]4([c]57C)C)C)C)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1
• Title of publication: Oxy-tethered Cp*Ir(III) complex as a competent catalyst for selective dehydrogenation from formic acid.
• Authors of publication: Nakamura, Hitomi; Yoshida, Minori; Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 45
• Pages of publication: 5534 - 5537
• a: 7.886 ± 0.0016 Å
• b: 19.686 ± 0.004 Å
• c: 20.376 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3163.2 ± 1.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No