Information card for entry 4105482

Structure parameters

• Common name: Zn(C6H5-CN4-C6H4CO2)2(H2O)2
• Formula: C28 H22 N8 O6 Zn
• Calculated formula: C28 H22 N8 O6 Zn
• SMILES: C(=O)(O[Zn](OC(=O)c1ccc(cc1)c1nn(c2ccccc2)nn1)([OH2])[OH2])c1ccc(cc1)c1nn(c2ccccc2)nn1
• 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: 43.572 ± 0.004 Å
• b: 5.0329 ± 0.0005 Å
• c: 12.2533 ± 0.0011 Å
• α: 90°
• β: 105.356 ± 0.002°
• γ: 90°
• Cell volume: 2591.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No