Information card for entry 4087525

Structure parameters

• Formula: C33 H47 B N3 O6 Re
• Calculated formula: C33 H47 B N3 O6 Re
• SMILES: [Re]12(C#[O])(C#[O])(C#[O])[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: 10.712 ± 0.002 Å
• b: 14.893 ± 0.003 Å
• c: 21.55 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3438 ± 1.2 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: 0.0658
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No