Information card for entry 2231819

Structure parameters

• Chemical name: 6-Chloro-3-(3-methylphenyl)-1,2,4-triazolo[4,3-<i>b</i>]pyridazine
• Formula: C12 H9 Cl N4
• Calculated formula: C12 H9 Cl N4
• SMILES: Clc1nn2c(cc1)nnc2c1cc(ccc1)C
• Title of publication: 6-Chloro-3-(3-methylphenyl)-1,2,4-triazolo[4,3-<i>b</i>]pyridazine
• Authors of publication: Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2551
• a: 7.1001 ± 0.0018 Å
• b: 11.431 ± 0.003 Å
• c: 13.783 ± 0.003 Å
• α: 90°
• β: 93.403 ± 0.006°
• γ: 90°
• Cell volume: 1116.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.129
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes