Information card for entry 7225509

Structure parameters

• Formula: C13 H9 Cl N4
• Calculated formula: C13 H9 Cl N4
• SMILES: Clc1nc(n2nnc(c3ccccc3)c2)ccc1
• Title of publication: Base free regioselective synthesis of α-triazolylazine derivatives
• Authors of publication: Harisha, Mysore Bhyrappa; Nagaraj, Muthupandi; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.1789 ± 0.0003 Å
• b: 9.8168 ± 0.0004 Å
• c: 22.5328 ± 0.001 Å
• α: 90°
• β: 93.543 ± 0.002°
• γ: 90°
• Cell volume: 1143.38 ± 0.1 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 4
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No