Information card for entry 4084790

Structure parameters

• Formula: C34 H40 B K N4 O2
• Calculated formula: C34 H40 B K N4 O2
• SMILES: [K+].O1C(=NC(C)(C1)C)[B]([n]1[c-]n(c2c(cc(cc2C)C)C)cc1)(C1=NC(CO1)(C)C)c1ccccc1.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: 12.605 ± 0.002 Å
• b: 14.05 ± 0.003 Å
• c: 18.936 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3353.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No