Information card for entry 4514152

Structure parameters

• Formula: C25 H28 F3 Ir N2 O2 S
• Calculated formula: C25 H28 F3 Ir N2 O2 S
• SMILES: [Ir]123456([NH2][C@H]([C@@H](N1S(=O)(=O)C(F)(F)F)c1ccccc61)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: A Bifunctional Iridium Catalyst Modified for Persistent Hydrogen Generation from Formic Acid: Understanding Deactivation via Cyclometalation of a 1,2-Diphenylethylenediamine Motif
• Authors of publication: Matsunami, Asuka; Kuwata, Shigeki; Kayaki, Yoshihito
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Pages of publication: 4479
• a: 20.7776 Å
• b: 14.3517 Å
• c: 18.813 Å
• α: 90°
• β: 111.073°
• γ: 90°
• Cell volume: 5234.75 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.0935
• 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