Information card for entry 4084801

Structure parameters

• Formula: C42 H50 B N4 O3 Rh Si
• Calculated formula: C42 H50 B N4 O3 Rh Si
• SMILES: [RhH]12([SiH2]c3ccccc3)(=C3N([B](C4=[N]1C(C)(C)CO4)(C1=[N]2C(C)(C)CO1)c1ccccc1)C=CN3c1c(C)cc(C)cc1C)C#[O].c1(ccccc1)C
• 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: 11.795 ± 0.003 Å
• b: 24.438 ± 0.006 Å
• c: 27.574 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7948 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No