Information card for entry 4087523

Structure parameters

• Formula: C30 H47 B N3 O3 Tl
• Calculated formula: C30 H47 B N3 O3 Tl
• SMILES: [Tl]12[N]3[C@H](C(C)(C)OC=3[B](C3=[N]1[C@H](C(C)(C)O3)C(C)C)(C1=[N]2[C@H](C(C)(C)O1)C(C)C)c1ccccc1)C(C)C
• Title of publication: Organometallic Complexes of Bulky, Optically Active, C3-Symmetric Tris(4S-isopropyl-5,5-dimethyl-2-oxazolinyl)phenylborate (ToP*)
• Authors of publication: Xu, Songchen; Magoon, Yitzhak; Reinig, Regina R.; Schmidt, Bradley M.; Ellern, Arkady; Sadow, Aaron D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3508
• a: 11.7724 ± 0.0006 Å
• b: 16.1092 ± 0.0009 Å
• c: 17.018 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3227.4 ± 0.3 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: 0.0232
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No