Information card for entry 7101260

Structure parameters

• Common name: (1L)Zn2Cl4(ethanol)2(water)2
• Formula: C39 H50 Cl4 N10 O5 Zn2
• Calculated formula: C39 H46 Cl4 N10 O5 Zn2
• SMILES: [Zn]23([N](Cc1[n]2c2c([nH]1)cccc2)(Cc1[n]3c2c([nH]1)cccc2)CC[OH]([Zn]134Cl)C[N]1(Cc1[n]3c2c([nH]1)cccc2)Cc1[n]4c2c([nH]1)cccc2)(Cl)Cl.[Cl-].O.OCC.OCC.O
• 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: 12.3747 ± 0.0004 Å
• b: 13.7692 ± 0.0005 Å
• c: 14.0177 ± 0.0005 Å
• α: 93.14 ± 0.001°
• β: 111.015 ± 0.001°
• γ: 93.478 ± 0.001°
• Cell volume: 2217.98 ± 0.13 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No