Information card for entry 2201628

Structure parameters

• Common name: 3,4,6-Tris(pyrazol-1-yl)pyridazine
• Chemical name: 3,4,6-Tris(pyrazol-1-yl)pyridazine
• Formula: C13 H10 N8
• Calculated formula: C13 H10 N8
• SMILES: n1nc(c(cc1n1nccc1)n1nccc1)n1nccc1
• Title of publication: 3,4,6-Tris(pyrazol-1-yl)pyridazine
• Authors of publication: Blake, Alexander J.; Hubberstey, Peter; Mackrell, Alexander D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1408 - o1410
• a: 13.19 ± 0.005 Å
• b: 7.003 ± 0.003 Å
• c: 14.326 ± 0.004 Å
• α: 90°
• β: 102.14 ± 0.03°
• γ: 90°
• Cell volume: 1293.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.173
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes