Information card for entry 4084793

Structure parameters

• Formula: C34 H43 B N4 O5 Rh
• Calculated formula: C34 H42 B N4 O5 Rh
• SMILES: [Rh]1(=C2N([B](C3=[N]1C(C)(C)CO3)(C1=NC(C)(C)CO1)c1ccccc1)C=CN2c1c(C)cc(C)cc1C)(C#[O])C#[O].C1CCCO1
• 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: 10.336 ± 0.002 Å
• b: 12.366 ± 0.003 Å
• c: 14.806 ± 0.003 Å
• α: 103.921 ± 0.003°
• β: 103.187 ± 0.003°
• γ: 97.601 ± 0.003°
• Cell volume: 1753 ± 0.7 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: 0.0642
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No