Information card for entry 4105487

Structure parameters

• Common name: Zn(CO2-C6H4-CN4-C6H4-OH2)2(H2O)4(CH3OH)2
• Formula: C18 H26 N8 O12 Zn
• Calculated formula: C18 H26 N8 O12 Zn
• SMILES: CO.[OH2][Zn](OC(=O)c1nn(c2ccc(cc2)O)nn1)(OC(=O)c1nn(c2ccc(cc2)O)nn1)([OH2])([OH2])[OH2].CO
• 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: 12.4251 ± 0.0009 Å
• b: 5.2084 ± 0.0004 Å
• c: 19.7678 ± 0.0014 Å
• α: 90°
• β: 106.999 ± 0.002°
• γ: 90°
• Cell volume: 1223.38 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No