Information card for entry 7225510

Structure parameters

• Formula: C13 H8 Cl F N4
• Calculated formula: C13 H8 Cl F N4
• SMILES: Clc1c(F)cnc(n2nc(cn2)c2ccccc2)c1
• 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: 27.89 ± 0.04 Å
• b: 5.933 ± 0.009 Å
• c: 14.48 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2396 ± 6 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No