Information card for entry 4084803

Structure parameters

• Formula: C39 H51 B Ir N5 O2 Si
• Calculated formula: C39 H50 B Ir N5 O2 Si
• SMILES: [Ir]12([SiH2]c3ccccc3)(=C3N([B](C4=[N]1C(C)(C)CO4)(C1=[N]2C(C)(C)CO1)c1ccccc1)C=CN3c1c(C)cc(C)cc1C)C#[N]C(C)(C)C
• Title of publication: Mixed N-Heterocyclic Carbene‒Bis(oxazolinyl)borato Rhodium and Iridium Complexes in Photochemical and Thermal Oxidative Addition Reactions
• Authors of publication: Xu, Songchen; Manna, Kuntal; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6840
• a: 9.684 ± 0.002 Å
• b: 16.776 ± 0.004 Å
• c: 23.982 ± 0.005 Å
• α: 90°
• β: 99.254 ± 0.003°
• γ: 90°
• Cell volume: 3845.4 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0757
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No