Information card for entry 4514151

Structure parameters

• Formula: C13 H22 F3 Ir N2 O2 S
• Calculated formula: C13 H21 F3 Ir N2 O2 S
• SMILES: [Ir]12345([NH2]CCN1S(=O)(=O)C(F)(F)F)[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: 16.7238 ± 0.0018 Å
• b: 16.7238 ± 0.0018 Å
• c: 23.136 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6470.8 ± 1.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for all reflections included in the refinement: 0.0574
• 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