Information card for entry 4083269

Structure parameters

• Formula: C59 H51 B Cl5 Ir N2
• Calculated formula: C59 H51 B Cl5 Ir N2
• SMILES: [Ir]12345([N](=C6C(=[N]1c1ccc(Cl)cc1)c1cccc7cccc6c17)c1ccc(Cl)cc1)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• 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: 11.469 ± 0.0002 Å
• b: 13.459 ± 0.0001 Å
• c: 16.6804 ± 0.0002 Å
• α: 93.841 ± 0.001°
• β: 105.473 ± 0.001°
• γ: 96.914 ± 0.001°
• Cell volume: 2450.19 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No