Information card for entry 7101259

Structure parameters

• Common name: (2L)Zn2Cl4(ethanol)2
• Formula: C47 H52 Cl4 N10 O4 Zn2
• Calculated formula: C47 H52 Cl4 N10 O4 Zn2
• SMILES: [Zn]23([N](Cc1[n]2c2c([nH]1)cccc2)(Cc1[n]3c2c([nH]1)cccc2)CC(OC(=O)c1ccc(cc1)C)C[N]([Zn]13(Cl)Cl)(Cc1[n]1c2c([nH]1)cccc2)Cc1[n]3c2c([nH]1)cccc2)(Cl)Cl.OCC.OCC
• Title of publication: Rapid phosphate ester hydrolysis catalyzed by bimetallic tetrabenzimidazole complexes.
• Authors of publication: Klinkel, K.; L.A.Kiemele; D.L.Gin; J.R.Hagadorn
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 27
• a: 17.5457 ± 0.0006 Å
• b: 12.8691 ± 0.0004 Å
• c: 23.3783 ± 0.0008 Å
• α: 90°
• β: 104.362 ± 0.001°
• γ: 90°
• Cell volume: 5113.8 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No