Information card for entry 4088611

Structure parameters

• Formula: C27 H34 Cl2 N3 O2 Rh
• Calculated formula: C27 H34 Cl2 N3 O2 Rh
• SMILES: [Rh]12(Cl)(Cl)([N]3=C(OC[C@@H]3C(C)C)c3c1c(c(cc3C)C)CN1C=2N(C=C1)c1c(cc(cc1C)C)C)[OH2]
• Title of publication: Synthesis of NHC-Oxazoline Pincer Complexes of Rh and Ru and Their Catalytic Activity for Hydrogenation and Conjugate Reduction
• Authors of publication: Ito, Jun-ichi; Sugino, Kanae; Matsushima, Satoru; Sakaguchi, Hiroki; Iwata, Hiroshi; Ishihara, Takahiro; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1885
• a: 10.774 ± 0.0014 Å
• b: 14.3488 ± 0.0018 Å
• c: 17.717 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2738.9 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No