Information card for entry 2010695

Structure parameters

• Chemical name: 3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine dimethylformamide
• Formula: C12 H15 F N6 O
• Calculated formula: C12 H15 F N6 O
• SMILES: Nc1nnc(c(n1)N)c1ccccc1F.O=CN(C)C
• Title of publication: 3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine‒dimethylformamide (1/1)
• Authors of publication: Janes, Robert W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 362 - 364
• a: 17.0016 ± 0.001 Å
• b: 10.654 ± 0.001 Å
• c: 15.9038 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2880.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes