Information card for entry 4084799

Structure parameters

• Formula: C29 H34 B N4 O3 Rh
• Calculated formula: C29 H34 B N4 O3 Rh
• SMILES: [RhH]123(Cc4c(c(C)cc(C)c4)N4C=CN([B](C5=[N]2C(C)(C)CO5)(C2=[N]3C(C)(C)CO2)c2ccccc2)C=14)C#[O]
• 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: 10.3234 ± 0.0005 Å
• b: 11.3225 ± 0.0006 Å
• c: 11.9763 ± 0.0006 Å
• α: 98.2 ± 0.001°
• β: 90.897 ± 0.001°
• γ: 90.844 ± 0.001°
• Cell volume: 1385.18 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No