Information card for entry 7112165

Structure parameters

• Formula: C38 H40 Br4 N4 O3 S Zn
• Calculated formula: C38 H40 Br4 N4 O3 S Zn
• SMILES: [Zn]123([O]=S(C)C)Oc4c(C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2c(Br)cc(Br)c(N[C@H](C)c3ccccc3)c2O1)c(Br)cc(Br)c4N[C@H](C)c1ccccc1
• Title of publication: Highly enantioselective hydroamination to six-membered rings by heterobimetallic catalysts
• Authors of publication: Lenard Hussein; Nibadita Purkait; Mustafa Biyikal; Eugenia Tausch; Peter W. Roesky; Siegfried Blechert
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3862
• a: 12.0384 ± 0.0004 Å
• b: 13.2068 ± 0.0006 Å
• c: 14.0473 ± 0.0006 Å
• α: 111.55 ± 0.004°
• β: 102.22 ± 0.003°
• γ: 102.211 ± 0.004°
• Cell volume: 1924.65 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No