Information card for entry 7225951

Structure parameters

• Formula: C18 H12 N5
• Calculated formula: C18 H12 N5
• SMILES: n12ncnc2NC(=C(C1c1ccccc1)C#N)c1ccccc1
• Title of publication: Heterogeneous recyclable nano-CeO2 catalyst: Efficient and eco-friendly synthesis of novel fused triazolo and tetrazolo pyrimidine derivatives in aqueous medium
• Authors of publication: Garimella, Chandramouli; Lingala, Suresh; Peddakotla, Sagar Vijay Kumar; Vinodkumar, Thallada
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.2 ± 0.008 Å
• b: 19.44 ± 0.008 Å
• c: 13.057 ± 0.006 Å
• α: 90°
• β: 121.1 ± 0.04°
• γ: 90°
• Cell volume: 3086 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1185
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No