Information card for entry 7128267

Structure parameters

• Formula: C32 H33 Cl F5 N2 O3 Rh S
• Calculated formula: C32 H32 Cl F5 N2 O3 Rh S
• SMILES: [Rh]12345(Cl)([NH2][C@H]([C@@H](N1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51CCCO)C)C)C)C
• 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: 8.3245 ± 0.0011 Å
• b: 19.219 ± 0.003 Å
• c: 20.158 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3225 ± 0.8 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: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No