Information card for entry 4083270

Structure parameters

• Formula: C54 H59 B Cl N2 Rh
• Calculated formula: C54 H59 B Cl N2 Rh
• SMILES: [Rh]12345(Cl)([N](c6c(cc(cc6C)C)C)=CC=[N]1c1c(cc(cc1C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iridium(III) Cp* Complexes for the Efficient Hydroamination of Internal Alkynes
• Authors of publication: Gray, Katherine; Page, Michael J.; Wagler, Jörg; Messerle, Barbara A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6270
• a: 12.3057 ± 0.0007 Å
• b: 14.9864 ± 0.0008 Å
• c: 24.3301 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4486.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No