Information card for entry 7031400

Structure parameters

• Common name: Sad219
• Formula: C29 H37 B N4 O2 Zn
• Calculated formula: C29 H37 B N4 O2 Zn
• SMILES: [Zn]12(c3[n]([B](C4=[N]1C(C)(C)CO4)(C1=[N]2C(C)(C)CO1)c1ccccc1)ccn3c1c(C)cc(C)cc1C)C
• Title of publication: Oxygen insertion reactions of mixed N-heterocyclic carbene-oxazolinylborato zinc alkyl complexes.
• Authors of publication: Xu, Songchen; Everett, William C.; Ellern, Arkady; Windus, Theresa L.; Sadow, Aaron D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 38
• Pages of publication: 14368 - 14376
• a: 29.1593 ± 0.0015 Å
• b: 29.1593 ± 0.0015 Å
• c: 19.403 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14287 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No