Information card for entry 4076402

Structure parameters

• Formula: C40 H35 B Cl2 N5 O2 Rh
• Calculated formula: C40 H35 B Cl2 N5 O2 Rh
• SMILES: [Rh]1(C#[O])(C#[O])[n]2n(ccc2)Cc2[n]1nn(c2)Cc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: New Rhodium(I) and Iridium(I) Complexes Containing Mixed Pyrazolyl‒1,2,3-Triazolyl Ligands As Catalysts for Hydroamination
• Authors of publication: Hua, Carol; Vuong, Khuong Q.; Bhadbhade, Mohan; Messerle, Barbara A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1790
• a: 14.0676 ± 0.0005 Å
• b: 12.4987 ± 0.0004 Å
• c: 21.4061 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3763.8 ± 0.2 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No