Information card for entry 4066557

Structure parameters

• Formula: C21 H29 B N3 O3 Tl
• Calculated formula: C21 H29 B N3 O3 Tl
• SMILES: [Tl]12[N]3=C([B](C4=[N]1C(CO4)(C)C)(C1=[N]2C(CO1)(C)C)c1ccccc1)OCC3(C)C
• Title of publication: Reactions of Tris(oxazolinyl)phenylborato Rhodium(I) with C−X (X = Cl, Br, OTf) Bonds: Stereoselective Intermolecular Oxidative Addition
• Authors of publication: Ho, Hung-An; Dunne, James F.; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4105
• a: 10.479 ± 0.002 Å
• b: 13.706 ± 0.003 Å
• c: 16.172 ± 0.004 Å
• α: 90°
• β: 100.133 ± 0.004°
• γ: 90°
• Cell volume: 2286.5 ± 0.9 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: 0.0727
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No