Information card for entry 4084800

Structure parameters

• Formula: C35 H40 B Ir N4 O3
• Calculated formula: C35 H40 B Ir N4 O3
• SMILES: [IrH]12(=C3N([B](C4=[N]1C(C)(C)CO4)(C1=[N]2C(C)(C)CO1)c1ccccc1)C=CN3c1c(C)cc(C)cc1C)(c1ccccc1)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: 16.9056 ± 0.0019 Å
• b: 11.9713 ± 0.0014 Å
• c: 32.292 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6535.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No