Information card for entry 4088610

Structure parameters

• Formula: C48 H70 Cl4 N6 O2 Rh2
• Calculated formula: C48 H70 Cl4 N6 O2 Rh2
• SMILES: c12c3c(cc(c1CN1C(N(C=C1)C(C)C)=[Rh]12(Cl)([Cl][Rh]24(c5c(c(cc(c5CN5C=2N(C=C5)C(C)C)C)C)C2=[N]4[C@H](CO2)C(C)C)(Cl)[Cl]1)[N]1=C3OC[C@@H]1C(C)C)C)C.CCCCCC
• 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: 13.9235 ± 0.0007 Å
• b: 13.2104 ± 0.0006 Å
• c: 14.2661 ± 0.0006 Å
• α: 90°
• β: 102.038 ± 0.0012°
• γ: 90°
• Cell volume: 2566.3 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No