Information card for entry 4084791

Structure parameters

• Formula: C34.5 H48 B N4 O2 Rh
• Calculated formula: C31 H44 B N4 O2 Rh
• SMILES: [Rh]1234(c5[n]([B](C6=[N]4C(C)(C)CO6)(C4=NC(C)(C)CO4)c4ccccc4)ccn5C(C)(C)C)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• 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: 19.544 ± 0.009 Å
• b: 14.553 ± 0.007 Å
• c: 11.657 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3316 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1246
• 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