Information card for entry 4022091

Structure parameters

• Formula: C36 H44 F6 N6 O6 S2 Zn
• Calculated formula: C36 H44 F6 N6 O6 S2 Zn
• SMILES: [Zn]1234([n]5c(cccc5)C[N]2(C)[C@H]2CCCC[C@@H]2[N]3(C)Cc2[n]1cccc2)[NH2][C@@H](c1ccccc1)[C@@H]([NH2]4)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[Zn]1234([n]5c(cccc5)C[N]2(C)[C@@H]2CCCC[C@H]2[N]3(C)Cc2[n]1cccc2)[NH2][C@H](c1ccccc1)[C@H]([NH2]4)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Stereoselective Recognition of Vicinal Diamines with a Zn(II) Complex
• Authors of publication: Woosung Kim; Soon Mog So; Leonid Chagal; Alan J. Lough; B. Moon Kim; Jik Chin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8966 - 8968
• a: 21.4654 ± 0.0004 Å
• b: 17.0244 ± 0.0003 Å
• c: 21.6341 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7905.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No