Information card for entry 4076403

Structure parameters

• Formula: C40 H35 B Cl2 Ir N5 O2
• Calculated formula: C40 H35 B Cl2 Ir N5 O2
• SMILES: [Ir]1([n]2nn(cc2Cn2[n]1ccc2)Cc1ccccc1)(C#[O])C#[O].[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: 14.0962 ± 0.0006 Å
• b: 12.5037 ± 0.0005 Å
• c: 21.2816 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3751 ± 0.3 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.642
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No