Information card for entry 4084795

Structure parameters

• Formula: C36 H40 B Ir N4 O4
• Calculated formula: C36 H40 B Ir N4 O4
• SMILES: [Ir]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].c1ccccc1
• 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: 10.3203 ± 0.0008 Å
• b: 12.3706 ± 0.001 Å
• c: 14.7391 ± 0.0012 Å
• α: 104.258 ± 0.001°
• β: 102.949 ± 0.001°
• γ: 97.441 ± 0.001°
• Cell volume: 1743.1 ± 0.2 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: 0.0305
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No