Information card for entry 4076399

Structure parameters

• Formula: C45 H45 B N5 Rh
• Calculated formula: C45 H45 B N5 Rh
• SMILES: [Rh]1234([n]5n(ccc5)Cc5[n]1nn(c5)Cc1ccccc1)[CH]1=[CH]2CC[CH]3=[CH]4CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.3525 ± 0.0004 Å
• b: 13.3346 ± 0.0006 Å
• c: 16.0237 ± 0.0007 Å
• α: 69.653 ± 0.002°
• β: 77.243 ± 0.002°
• γ: 87.569 ± 0.002°
• Cell volume: 1826.12 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No