Information card for entry 4511329

Structure parameters

• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: n1(ncnc1)Cc1ccc(C(=O)O)cc1
• Title of publication: Construction of Metal−Organic Frameworks (M = Cd(II), Co(II), Zn(II), and Cu(II)) Based on Semirigid Oxadiazole Bridging Ligands by Solution and Hydrothermal Reactions
• Authors of publication: Zhao, Xia-Xia; Ma, Jian-Ping; Dong, Yu-Bin; Huang, Ru-Qi; Lai, Tianshu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1058
• a: 4.315 ± 0.003 Å
• b: 19.046 ± 0.011 Å
• c: 5.83 ± 0.003 Å
• α: 90°
• β: 94.72 ± 0.009°
• γ: 90°
• Cell volume: 477.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1444
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No