Information card for entry 4087527

Structure parameters

• Formula: C30 H48 B N3 O3 Zn
• Calculated formula: C30 H48 B N3 O3 Zn
• SMILES: [ZnH]12[N]3[C@@H](C(C)C)C(C)(C)OC=3[B](C3=[N]2[C@H](C(C)(C)O3)C(C)C)(C2=[N]1[C@H](C(C)(C)O2)C(C)C)c1ccccc1
• 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: 12.818 ± 0.003 Å
• b: 12.818 Å
• c: 20.039 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3292.4 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No