Information card for entry 2208433

Structure parameters

• Chemical name: 6-chloro-3-chloromethylene-7-methyl-1,2,4-triazolo[4,3-b]pyridazine
• Formula: C7 H6 Cl2 N4
• Calculated formula: C7 H6 Cl2 N4
• SMILES: ClCc1nnc2n1nc(Cl)c(c2)C
• Title of publication: 6-Chloro-3-chloromethylene-7-methyl-1,2,4-triazolo[4,3-<i>b</i>]pyridazine
• Authors of publication: Anna Katrusiak; Andrzej Katrusiak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1167 - o1169
• a: 4.264 ± 0.0009 Å
• b: 10.144 ± 0.002 Å
• c: 21.308 ± 0.004 Å
• α: 90°
• β: 91.47 ± 0.03°
• γ: 90°
• Cell volume: 921.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.135
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No