Information card for entry 4105488

Structure parameters

• Common name: [NH4][Zn(CO2-CN4-C6H4-CO2)(H2O)2]
• Formula: C18 H24 N10 O12 Zn
• Calculated formula: C18 H24 N10 O12 Zn
• SMILES: [NH4+].[OH2][Zn]([OH2])(OC(=O)c1nn(c2ccc(C(=O)[O-])cc2)nn1)(OC(=O)c1nn(c2ccc(C(=O)[O-])cc2)nn1)([OH2])[OH2].[NH4+]
• Title of publication: Direct Observation of a Photoinduced Nonstabilized Nitrile Imine Structure in the Solid State
• Authors of publication: Shao-Liang Zheng; Yizhong Wang; Zhipeng Yu; Qing Lin; Philip Coppens
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18036 - 18037
• a: 7.2682 ± 0.0004 Å
• b: 7.2725 ± 0.0004 Å
• c: 12.8156 ± 0.0007 Å
• α: 86.806 ± 0.001°
• β: 84.082 ± 0.001°
• γ: 63.867 ± 0.001°
• Cell volume: 604.88 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No