Information card for entry 4104579

Structure parameters

• Formula: C16 H18 Cl F3 Ir N O
• Calculated formula: C16 H18 Cl F3 Ir N O
• SMILES: [Ir]12345(Cl)(Oc6[n]1cc(cc6)C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Homogeneous Catalytic System for Reversible Dehydrogenation-Hydrogenation Reactions of Nitrogen Heterocycles with Reversible Interconversion of Catalytic Species
• Authors of publication: Ryohei Yamaguchi; Chikako Ikeda; Yoshinori Takahashi; Ken-ichi Fujita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8410 - 8412
• a: 12.4922 ± 0.0007 Å
• b: 7.4836 ± 0.0003 Å
• c: 18.1749 ± 0.0007 Å
• α: 90°
• β: 102.338 ± 0.0014°
• γ: 90°
• Cell volume: 1659.87 ± 0.13 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No