Information card for entry 4076405

Structure parameters

• Formula: C47 H25 B Cl2 F24 N5 O2 Rh
• Calculated formula: C47 H25 B Cl2 F24 N5 O2 Rh
• SMILES: [Rh]1(C#[O])(C#[O])[n]2n(ccc2)Cc2[n]1nn(c2)c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.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: 12.9385 ± 0.0006 Å
• b: 13.453 ± 0.0007 Å
• c: 16.1153 ± 0.0008 Å
• α: 96.722 ± 0.002°
• β: 109.539 ± 0.002°
• γ: 100.642 ± 0.002°
• Cell volume: 2549.2 ± 0.2 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No